ACCESSION: MSBNK-Eawag-EQ320505
RECORD_TITLE: Minocycline; LC-ESI-QFT; MS2; CE: 75; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3205
CH$NAME: Minocycline
CH$NAME: Minocin
CH$NAME: (4S,4aS,5aR,12aS)-4,7-Bis(dimethylamino)-3,10,12,12a-tetrahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydro-2-tetracenecarboxamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C23H27N3O7
CH$EXACT_MASS: 457.18490
CH$SMILES: [H][C@@]12CC3=C(C(O)=CC=C3N(C)C)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])C2
CH$IUPAC: InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17,27,29-30,33H,7-8H2,1-4H3,(H2,24,32)/t9-,11-,17-,23-/m0/s1
CH$LINK: CAS
10118-90-8
CH$LINK: CHEBI
50694
CH$LINK: KEGG
C07225
CH$LINK: LIPIDMAPS
LMPK07000002
CH$LINK: PUBCHEM
CID:54675783
CH$LINK: INCHIKEY
DYKFCLLONBREIL-KVUCHLLUSA-N
CH$LINK: CHEMSPIDER
16735907
CH$LINK: COMPTOX
DTXSID1045033
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 229.5995
MS$FOCUSED_ION: PRECURSOR_M/Z 458.1922
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-015i-1390000000-f6a75360809f9018052a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0228 C4H3+ 1 51.0229 -2.87
53.0021 C3HO+ 1 53.0022 -1.91
53.0385 C4H5+ 1 53.0386 -1.07
55.0178 C3H3O+ 1 55.0178 -1.29
55.0416 C3H5N+ 1 55.0417 -0.19
55.0542 C4H7+ 1 55.0542 -1.21
56.0494 C3H6N+ 1 56.0495 -0.99
58.0651 C3H8N+ 1 58.0651 -0.96
65.0385 C5H5+ 1 65.0386 -0.87
67.0541 C5H7+ 1 67.0542 -1.59
68.0494 C4H6N+ 1 68.0495 -1.55
68.997 C3HO2+ 1 68.9971 -1.53
69.0334 C4H5O+ 1 69.0335 -1.03
70.065 C4H8N+ 1 70.0651 -1.51
71.0126 C3H3O2+ 1 71.0128 -1.91
72.0443 C3H6NO+ 1 72.0444 -1.39
74.0599 C3H8NO+ 1 74.06 -1.62
78.046 C6H6+ 1 78.0464 -4.51
79.0541 C6H7+ 1 79.0542 -1.6
80.0129 C4H2NO+ 1 80.0131 -2.5
80.0493 C5H6N+ 1 80.0495 -1.82
81.0334 C5H5O+ 1 81.0335 -0.76
81.0572 C5H7N+ 1 81.0573 -0.75
81.0699 C6H9+ 1 81.0699 0.41
82.065 C5H8N+ 1 82.0651 -1.04
83.0127 C4H3O2+ 1 83.0128 -1.03
84.0443 C4H6NO+ 1 84.0444 -0.84
84.0807 C5H10N+ 1 84.0808 -1.14
86.0599 C4H8NO+ 1 86.06 -2.1
91.0541 C7H7+ 1 91.0542 -1.83
93.0334 C6H5O+ 1 93.0335 -1.3
93.0572 C6H7N+ 1 93.0573 -1.3
94.065 C6H8N+ 1 94.0651 -1.34
95.0126 C5H3O2+ 1 95.0128 -1.22
95.049 C6H7O+ 1 95.0491 -1.8
96.0442 C5H6NO+ 1 96.0444 -1.67
96.0807 C6H10N+ 1 96.0808 -0.68
98.06 C5H8NO+ 1 98.06 -0.92
102.0464 C8H6+ 1 102.0464 -0.51
102.0548 C4H8NO2+ 1 102.055 -1.62
103.0542 C8H7+ 1 103.0542 -0.36
105.0334 C7H5O+ 1 105.0335 -0.77
105.0447 C6H5N2+ 1 105.0447 -0.61
105.0571 C7H7N+ 1 105.0573 -1.53
105.07 C8H9+ 1 105.0699 0.7
106.0651 C7H8N+ 1 106.0651 -0.52
107.0126 C6H3O2+ 1 107.0128 -1.46
107.0491 C7H7O+ 1 107.0491 -0.76
107.0728 C7H9N+ 1 107.073 -1.31
108.0442 C6H6NO+ 1 108.0444 -1.48
108.0806 C7H10N+ 1 108.0808 -1.72
110.06 C6H8NO+ 1 110.06 -0.46
111.0439 C6H7O2+ 1 111.0441 -1.76
112.0757 C6H10NO+ 1 112.0757 -0.18
115.0541 C9H7+ 1 115.0542 -1.01
117.0572 C8H7N+ 1 117.0573 -0.95
118.065 C8H8N+ 1 118.0651 -0.81
119.0126 C7H3O2+ 1 119.0128 -0.97
119.0493 C8H7O+ 1 119.0491 1.25
120.0806 C8H10N+ 1 120.0808 -1.55
121.0284 C7H5O2+ 1 121.0284 -0.38
122.06 C7H8NO+ 1 122.06 -0.33
123.044 C7H7O2+ 1 123.0441 -0.7
123.0676 C7H9NO+ 1 123.0679 -2.24
124.0393 C6H6NO2+ 1 124.0393 -0.28
124.0757 C7H10NO+ 1 124.0757 -0.16
126.0549 C6H8NO2+ 1 126.055 -0.83
129.0696 C10H9+ 1 129.0699 -2.3
130.065 C9H8N+ 1 130.0651 -0.81
131.0728 C9H9N+ 1 131.073 -0.77
132.0443 C8H6NO+ 1 132.0444 -0.46
132.0808 C9H10N+ 1 132.0808 0.49
133.0281 C8H5O2+ 1 133.0284 -2.07
133.0521 C8H7NO+ 1 133.0522 -1.09
133.0647 C9H9O+ 1 133.0648 -0.91
134.0599 C8H8NO+ 1 134.06 -1.2
135.0678 C8H9NO+ 1 135.0679 -0.71
136.0756 C8H10NO+ 1 136.0757 -0.44
137.0834 C8H11NO+ 1 137.0835 -0.99
138.0549 C7H8NO2+ 1 138.055 -0.33
139.0263 C6H5NO3+ 1 139.0264 -0.46
139.039 C7H7O3+ 1 139.039 0.07
141.0698 C11H9+ 1 141.0699 -0.76
142.0499 C6H8NO3+ 1 142.0499 -0.07
144.0806 C10H10N+ 1 144.0808 -0.94
145.0519 C9H7NO+ 1 145.0522 -2.24
145.0642 C10H9O+ 1 145.0648 -4.08
146.0599 C9H8NO+ 1 146.06 -1.17
147.0073 C8H3O3+ 1 147.0077 -2.66
147.0441 C9H7O2+ 1 147.0441 0.03
147.0677 C9H9NO+ 1 147.0679 -1.4
148.0755 C9H10NO+ 1 148.0757 -1.08
149.0233 C8H5O3+ 1 149.0233 -0.34
149.0835 C9H11NO+ 1 149.0835 -0.1
150.0549 C8H8NO2+ 1 150.055 -0.17
150.0912 C9H12NO+ 1 150.0913 -1
151.0388 C8H7O3+ 1 151.039 -1.39
152.034 C7H6NO3+ 1 152.0342 -1.38
152.0618 C12H8+ 1 152.0621 -1.33
152.0705 C8H10NO2+ 1 152.0706 -0.89
153.0181 C7H5O4+ 1 153.0182 -0.88
153.0697 C12H9+ 1 153.0699 -0.83
154.0496 C7H8NO3+ 1 154.0499 -1.55
154.0646 C11H8N+ 1 154.0651 -3.22
155.0854 C12H11+ 1 155.0855 -0.95
156.0806 C11H10N+ 1 156.0808 -0.87
157.0646 C11H9O+ 1 157.0648 -1.22
157.0883 C11H11N+ 1 157.0886 -2.11
158.0359 C10H6O2+ 1 158.0362 -1.97
158.0599 C10H8NO+ 1 158.06 -0.57
158.072 C11H10O+ 2 158.0726 -3.58
159.0677 C10H9NO+ 1 159.0679 -0.85
160.0392 C9H6NO2+ 1 160.0393 -0.84
160.0522 C10H8O2+ 1 160.0519 1.99
160.0755 C10H10NO+ 1 160.0757 -0.88
161.0597 C10H9O2+ 1 161.0597 0.03
162.0549 C9H8NO2+ 1 162.055 -0.22
163.0625 C9H9NO2+ 1 163.0628 -1.41
164.0703 C9H10NO2+ 1 164.0706 -1.92
165.0181 C8H5O4+ 1 165.0182 -0.52
165.0699 C13H9+ 1 165.0699 0.2
165.0784 C9H11NO2+ 1 165.0784 0
166.0496 C8H8NO3+ 1 166.0499 -1.5
166.0862 C9H12NO2+ 1 166.0863 -0.57
167.0337 C8H7O4+ 1 167.0339 -1.23
167.0725 C12H9N+ 1 167.073 -3
167.0854 C13H11+ 1 167.0855 -1
168.0571 C12H8O+ 1 168.057 0.91
169.0645 C12H9O+ 1 169.0648 -1.78
170.0448 C7H8NO4+ 1 170.0448 0.39
170.0599 C11H8NO+ 1 170.06 -0.94
170.0724 C12H10O+ 1 170.0726 -1.33
170.0964 C12H12N+ 1 170.0964 -0.27
171.0437 C11H7O2+ 1 171.0441 -2.14
172.0392 C10H6NO2+ 1 172.0393 -0.38
172.0756 C11H10NO+ 1 172.0757 -0.7
173.0596 C11H9O2+ 1 173.0597 -0.73
173.0834 C11H11NO+ 1 173.0835 -0.84
174.0548 C10H8NO2+ 1 174.055 -0.6
174.0911 C11H12NO+ 1 174.0913 -1.61
175.0388 C10H7O3+ 1 175.039 -0.86
175.0627 C10H9NO2+ 1 175.0628 -0.4
176.0702 C10H10NO2+ 1 176.0706 -2.24
177.0181 C9H5O4+ 1 177.0182 -0.82
177.0706 C14H9+ 1 177.0699 4.03
177.0784 C10H11NO2+ 1 177.0784 -0.4
178.086 C10H12NO2+ 1 178.0863 -1.38
179.0855 C14H11+ 1 179.0855 0.02
180.0805 C13H10N+ 1 180.0808 -1.36
181.0647 C13H9O+ 1 181.0648 -0.45
181.0884 C13H11N+ 1 181.0886 -0.89
182.0729 C13H10O+ 1 182.0726 1.39
182.0963 C13H12N+ 1 182.0964 -0.47
183.0677 C12H9NO+ 1 183.0679 -0.74
183.0804 C13H11O+ 1 183.0804 -0.23
183.1036 C13H13N+ 1 183.1043 -3.61
184.052 C12H8O2+ 1 184.0519 0.43
184.0754 C12H10NO+ 1 184.0757 -1.52
185.0594 C12H9O2+ 1 185.0597 -1.6
185.0833 C12H11NO+ 1 185.0835 -1.16
186.0544 C11H8NO2+ 1 186.055 -2.98
186.0912 C12H12NO+ 1 186.0913 -0.97
187.0626 C11H9NO2+ 1 187.0628 -0.8
188.0704 C11H10NO2+ 1 188.0706 -0.88
189.0782 C11H11NO2+ 1 189.0784 -1.27
190.0857 C11H12NO2+ 1 190.0863 -2.81
192.0571 C14H8O+ 1 192.057 0.59
192.0653 C10H10NO3+ 1 192.0655 -0.88
192.0808 C14H10N+ 1 192.0808 0.39
193.0649 C14H9O+ 1 193.0648 0.36
194.0604 C13H8NO+ 1 194.06 1.65
194.0723 C14H10O+ 1 194.0726 -1.42
194.0961 C14H12N+ 1 194.0964 -1.68
195.0807 C14H11O+ 1 195.0804 1.43
195.1039 C14H13N+ 1 195.1043 -1.9
196.052 C13H8O2+ 1 196.0519 0.81
196.0754 C13H10NO+ 1 196.0757 -1.48
196.1121 C14H14N+ 1 196.1121 -0.13
197.0598 C13H9O2+ 1 197.0597 0.43
197.0833 C13H11NO+ 1 197.0835 -0.94
198.0551 C12H8NO2+ 1 198.055 0.83
198.0674 C13H10O2+ 1 198.0675 -0.86
198.0911 C13H12NO+ 1 198.0913 -1.11
199.0624 C12H9NO2+ 1 199.0628 -1.76
199.075 C13H11O2+ 2 199.0754 -1.94
199.099 C13H13NO+ 1 199.0992 -0.88
200.0339 C11H6NO3+ 1 200.0342 -1.7
200.0706 C12H10NO2+ 1 200.0706 -0.02
200.107 C13H14NO+ 1 200.107 0
201.0416 C11H7NO3+ 1 201.042 -2.11
201.0782 C12H11NO2+ 1 201.0784 -0.94
202.0497 C11H8NO3+ 1 202.0499 -0.79
202.086 C12H12NO2+ 1 202.0863 -1.11
203.034 C11H7O4+ 1 203.0339 0.66
203.0571 C11H9NO3+ 1 203.0577 -2.93
203.0939 C12H13NO2+ 1 203.0941 -0.74
204.102 C12H14NO2+ 1 204.1019 0.32
205.0648 C15H9O+ 1 205.0648 0.04
205.088 C15H11N+ 1 205.0886 -3.17
207.0441 C14H7O2+ 1 207.0441 0.02
207.0795 C15H11O+ 2 207.0804 -4.59
207.1041 C15H13N+ 1 207.1043 -0.58
208.0521 C14H8O2+ 1 208.0519 0.81
208.0758 C14H10NO+ 1 208.0757 0.57
208.1113 C15H14N+ 1 208.1121 -3.58
209.0595 C14H9O2+ 1 209.0597 -0.84
209.0836 C14H11NO+ 1 209.0835 0.17
210.0547 C13H8NO2+ 1 210.055 -1.07
210.0671 C14H10O2+ 2 210.0675 -1.91
210.0911 C14H12NO+ 1 210.0913 -1.14
211.0629 C13H9NO2+ 1 211.0628 0.76
211.0755 C14H11O2+ 1 211.0754 0.82
211.0991 C14H13NO+ 1 211.0992 -0.45
212.0704 C13H10NO2+ 1 212.0706 -0.83
212.1068 C14H14NO+ 1 212.107 -0.99
213.0783 C13H11NO2+ 1 213.0784 -0.52
214.05 C12H8NO3+ 1 214.0499 0.47
214.0861 C13H12NO2+ 1 214.0863 -0.68
214.1223 C14H16NO+ 1 214.1226 -1.73
215.0575 C12H9NO3+ 1 215.0577 -0.72
216.0655 C12H10NO3+ 1 216.0655 -0.04
216.102 C13H14NO2+ 1 216.1019 0.62
217.0732 C12H11NO3+ 1 217.0733 -0.67
220.0755 C15H10NO+ 1 220.0757 -0.73
221.0596 C15H9O2+ 1 221.0597 -0.3
221.083 C15H11NO+ 1 221.0835 -2.33
222.0555 C14H8NO2+ 1 222.055 2.63
222.0677 C15H10O2+ 1 222.0675 0.9
222.0911 C15H12NO+ 1 222.0913 -1.26
223.0632 C14H9NO2+ 1 223.0628 1.88
223.0752 C15H11O2+ 1 223.0754 -0.92
223.0987 C15H13NO+ 1 223.0992 -2.04
224.0704 C14H10NO2+ 1 224.0706 -0.74
224.1066 C15H14NO+ 1 224.107 -1.61
225.0547 C14H9O3+ 1 225.0546 0.31
225.0782 C14H11NO2+ 1 225.0784 -0.93
225.1146 C15H15NO+ 1 225.1148 -0.91
226.0861 C14H12NO2+ 1 226.0863 -0.91
226.1225 C15H16NO+ 1 226.1226 -0.8
227.0939 C14H13NO2+ 1 227.0941 -0.79
228.065 C13H10NO3+ 1 228.0655 -2.28
228.1018 C14H14NO2+ 1 228.1019 -0.59
229.0737 C13H11NO3+ 1 229.0733 1.68
229.1095 C14H15NO2+ 1 229.1097 -1.22
230.081 C13H12NO3+ 1 230.0812 -0.78
232.0755 C16H10NO+ 1 232.0757 -0.73
233.0682 C12H11NO4+ 1 233.0683 -0.13
233.0833 C16H11NO+ 1 233.0835 -0.8
234.0674 C16H10O2+ 1 234.0675 -0.73
234.0915 C16H12NO+ 1 234.0913 0.55
235.0755 C16H11O2+ 1 235.0754 0.44
235.0983 C16H13NO+ 1 235.0992 -3.72
236.0704 C15H10NO2+ 1 236.0706 -0.74
236.1065 C16H14NO+ 1 236.107 -1.99
237.0548 C15H9O3+ 1 237.0546 0.93
237.0782 C15H11NO2+ 1 237.0784 -0.8
237.1147 C16H15NO+ 1 237.1148 -0.57
238.086 C15H12NO2+ 1 238.0863 -1.03
239.0939 C15H13NO2+ 1 239.0941 -0.92
240.0653 C14H10NO3+ 1 240.0655 -0.96
240.1015 C15H14NO2+ 1 240.1019 -1.85
241.0733 C14H11NO3+ 1 241.0733 -0.23
241.1093 C15H15NO2+ 1 241.1097 -1.78
242.081 C14H12NO3+ 1 242.0812 -0.91
242.1171 C15H16NO2+ 1 242.1176 -1.76
243.089 C14H13NO3+ 1 243.089 0.19
244.0747 C17H10NO+ 1 244.0757 -4.18
246.0911 C17H12NO+ 1 246.0913 -0.94
247.099 C17H13NO+ 1 247.0992 -0.67
248.0704 C16H10NO2+ 1 248.0706 -0.75
248.1066 C17H14NO+ 1 248.107 -1.69
249.0548 C16H9O3+ 1 249.0546 0.6
249.0783 C16H11NO2+ 1 249.0784 -0.48
250.0494 C15H8NO3+ 1 250.0499 -1.84
250.086 C16H12NO2+ 1 250.0863 -1.14
250.122 C17H16NO+ 1 250.1226 -2.68
251.0938 C16H13NO2+ 1 251.0941 -1.12
252.0653 C15H10NO3+ 1 252.0655 -0.79
252.1015 C16H14NO2+ 1 252.1019 -1.73
253.0505 C15H9O4+ 1 253.0495 3.77
253.0732 C15H11NO3+ 1 253.0733 -0.53
253.1094 C16H15NO2+ 1 253.1097 -1.46
254.0572 C15H10O4+ 2 254.0574 -0.63
254.081 C15H12NO3+ 1 254.0812 -0.71
254.117 C16H16NO2+ 1 254.1176 -2.11
255.0887 C15H13NO3+ 1 255.089 -1.08
256.0599 C14H10NO4+ 1 256.0604 -2.16
256.0967 C15H14NO3+ 1 256.0968 -0.55
257.1044 C15H15NO3+ 1 257.1046 -0.8
260.0699 C17H10NO2+ 1 260.0706 -2.6
261.0784 C17H11NO2+ 1 261.0784 -0.19
262.086 C17H12NO2+ 1 262.0863 -1.16
263.0936 C17H13NO2+ 1 263.0941 -1.67
264.0652 C16H10NO3+ 1 264.0655 -1.1
264.1015 C17H14NO2+ 1 264.1019 -1.46
265.0732 C16H11NO3+ 1 265.0733 -0.66
265.1095 C17H15NO2+ 1 265.1097 -0.79
266.0809 C16H12NO3+ 1 266.0812 -0.94
267.0887 C16H13NO3+ 1 267.089 -0.95
268.0602 C15H10NO4+ 1 268.0604 -0.84
269.0681 C15H11NO4+ 1 269.0683 -0.67
269.1041 C16H15NO3+ 1 269.1046 -2.06
270.0758 C15H12NO4+ 1 270.0761 -1.16
270.1121 C16H16NO3+ 1 270.1125 -1.29
271.0826 C15H13NO4+ 1 271.0839 -4.68
272.1277 C16H18NO3+ 1 272.1281 -1.47
273.0992 C15H15NO4+ 1 273.0996 -1.35
274.0863 C18H12NO2+ 1 274.0863 0.09
276.0654 C17H10NO3+ 1 276.0655 -0.61
276.1019 C18H14NO2+ 1 276.1019 0.02
277.0491 C17H9O4+ 2 277.0495 -1.5
277.0729 C17H11NO3+ 1 277.0733 -1.64
277.0974 C17H13N2O2+ 1 277.0972 0.85
278.081 C17H12NO3+ 1 278.0812 -0.68
278.1174 C18H16NO2+ 1 278.1176 -0.49
279.0887 C17H13NO3+ 1 279.089 -1.16
280.0605 C16H10NO4+ 1 280.0604 0.23
280.0967 C17H14NO3+ 1 280.0968 -0.53
281.0683 C16H11NO4+ 1 281.0683 0.11
281.1044 C17H15NO3+ 1 281.1046 -0.91
282.0759 C16H12NO4+ 1 282.0761 -0.48
282.1123 C17H16NO3+ 1 282.1125 -0.6
283.0837 C16H13NO4+ 1 283.0839 -0.74
285.0993 C16H15NO4+ 1 285.0996 -0.91
286.071 C15H12NO5+ 1 286.071 0.14
288.0651 C18H10NO3+ 1 288.0655 -1.35
289.0734 C18H11NO3+ 1 289.0733 0.3
290.0807 C18H12NO3+ 1 290.0812 -1.76
291.0889 C18H13NO3+ 1 291.089 -0.43
292.0601 C17H10NO4+ 1 292.0604 -1.14
292.0959 C18H14NO3+ 1 292.0968 -3.29
293.0682 C17H11NO4+ 1 293.0683 -0.03
293.1045 C18H15NO3+ 1 293.1046 -0.39
293.1283 C18H17N2O2+ 1 293.1285 -0.49
294.0757 C17H12NO4+ 1 294.0761 -1.2
294.1116 C18H16NO3+ 1 294.1125 -2.79
295.084 C17H13NO4+ 1 295.0839 0.41
296.0909 C17H14NO4+ 1 296.0917 -2.82
296.1284 C18H18NO3+ 1 296.1281 1.05
297.0995 C17H15NO4+ 1 297.0996 -0.3
298.1073 C17H16NO4+ 1 298.1074 -0.32
304.0599 C18H10NO4+ 1 304.0604 -1.82
305.0682 C18H11NO4+ 1 305.0683 -0.26
306.0754 C18H12NO4+ 1 306.0761 -2.1
307.0835 C18H13NO4+ 1 307.0839 -1.33
308.0916 C18H14NO4+ 1 308.0917 -0.57
309.0994 C18H15NO4+ 1 309.0996 -0.61
310.0711 C17H12NO5+ 1 310.071 0.49
318.0756 C19H12NO4+ 1 318.0761 -1.37
319.084 C19H13NO4+ 1 319.0839 0.32
319.1074 C19H15N2O3+ 1 319.1077 -1.12
320.0549 C18H10NO5+ 1 320.0553 -1.5
320.0915 C19H14NO4+ 1 320.0917 -0.58
321.0629 C18H11NO5+ 1 321.0632 -0.95
321.1226 C19H17N2O3+ 1 321.1234 -2.43
322.0708 C18H12NO5+ 1 322.071 -0.71
324.1223 C19H18NO4+ 1 324.123 -2.11
325.0942 C18H15NO5+ 1 325.0945 -0.78
329.0918 C20H13N2O3+ 1 329.0921 -0.88
332.055 C19H10NO5+ 1 332.0553 -1.2
334.0711 C19H12NO5+ 1 334.071 0.21
335.0785 C19H13NO5+ 1 335.0788 -0.91
336.0866 C19H14NO5+ 1 336.0866 -0.21
337.0942 C19H15NO5+ 1 337.0945 -0.87
347.103 C20H15N2O4+ 1 347.1026 1.03
348.0504 C19H10NO6+ 1 348.0503 0.33
350.0664 C19H12NO6+ 1 350.0659 1.39
353.0888 C19H15NO6+ 1 353.0894 -1.55
PK$NUM_PEAK: 368
PK$PEAK: m/z int. rel.int.
51.0228 8859.7 1
53.0021 50420.8 6
53.0385 40531.2 5
55.0178 90225.4 11
55.0416 13551.4 1
55.0542 12811.3 1
56.0494 144910.1 19
58.0651 1012430.7 132
65.0385 82011.1 10
67.0541 48958.3 6
68.0494 96673.6 12
68.997 97903.7 12
69.0334 54052.3 7
70.065 470391.6 61
71.0126 19208 2
72.0443 162242.7 21
74.0599 15613.9 2
78.046 9380.7 1
79.0541 51328 6
80.0129 17716.9 2
80.0493 41046.1 5
81.0334 41085.6 5
81.0572 11597.4 1
81.0699 11302.4 1
82.065 86812.1 11
83.0127 15289.9 2
84.0443 172404.3 22
84.0807 639395.9 83
86.0599 68211.5 8
91.0541 40707.9 5
93.0334 52272.2 6
93.0572 13922.5 1
94.065 56803.8 7
95.0126 144461.2 18
95.049 64113.4 8
96.0442 20233.7 2
96.0807 66955.9 8
98.06 2969606.2 389
102.0464 20154.9 2
102.0548 11927.7 1
103.0542 17924.8 2
105.0334 12675 1
105.0447 10743 1
105.0571 11452.6 1
105.07 9351.1 1
106.0651 40452.6 5
107.0126 11138.4 1
107.0491 60776.4 7
107.0728 17468.3 2
108.0442 57047.6 7
108.0806 213725.9 28
110.06 48548.6 6
111.0439 10586.5 1
112.0757 12467.9 1
115.0541 17356.8 2
117.0572 15897.6 2
118.065 42697.7 5
119.0126 42338 5
119.0493 9241 1
120.0806 68463.9 8
121.0284 144860.7 19
122.06 34522.2 4
123.044 44835.1 5
123.0676 10805.8 1
124.0393 82487.5 10
124.0757 69515.4 9
126.0549 232115 30
129.0696 18088.7 2
130.065 437234.6 57
131.0728 1242858.4 163
132.0443 17632.1 2
132.0808 37111.1 4
133.0281 36380.5 4
133.0521 55645.2 7
133.0647 35991.6 4
134.0599 98976.1 12
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136.0756 243571.8 31
137.0834 118472.7 15
138.0549 20065.3 2
139.0263 16895.5 2
139.039 15523.5 2
141.0698 12490.1 1
142.0499 13351.7 1
144.0806 21205.5 2
145.0519 15551.1 2
145.0642 25451.6 3
146.0599 97032.5 12
147.0073 21462.6 2
147.0441 10551.3 1
147.0677 35545.4 4
148.0755 229481.5 30
149.0233 129732.3 17
149.0835 76251.9 10
150.0549 70045.2 9
150.0912 215022.3 28
151.0388 16626.7 2
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152.0618 21137.5 2
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153.0181 43518.3 5
153.0697 99246 13
154.0496 74357.8 9
154.0646 8356.5 1
155.0854 13429.3 1
156.0806 12924.3 1
157.0646 20921.9 2
157.0883 11690.5 1
158.0359 9817.7 1
158.0599 174677 22
158.072 10452.9 1
159.0677 654280.3 85
160.0392 65704.2 8
160.0522 14420.8 1
160.0755 265010.8 34
161.0597 57918.7 7
162.0549 16516.7 2
163.0625 56510.8 7
164.0703 193852.5 25
165.0181 121771.4 15
165.0699 65919.9 8
165.0784 93261.5 12
166.0496 14889.2 1
166.0862 97502.6 12
167.0337 148592.8 19
167.0725 11411.4 1
167.0854 12425.8 1
168.0571 42051.7 5
169.0645 64341.2 8
170.0448 37965.3 4
170.0599 65569.5 8
170.0724 13820.1 1
170.0964 18009 2
171.0437 13815.3 1
172.0392 68646.4 9
172.0756 79125.1 10
173.0596 13512.9 1
173.0834 181431.9 23
174.0548 664144.6 87
174.0911 153207 20
175.0388 37314.7 4
175.0627 47616.7 6
176.0702 80901.9 10
177.0181 136139.7 17
177.0706 12537.1 1
177.0784 21260.4 2
178.086 95167.8 12
179.0855 10562.1 1
180.0805 45605.2 5
181.0647 173850.2 22
181.0884 17081.6 2
182.0729 32544.1 4
182.0963 73064.3 9
183.0677 42015.8 5
183.0804 19318.3 2
183.1036 18498.1 2
184.052 11187.7 1
184.0754 203628.4 26
185.0594 18353.6 2
185.0833 11769.9 1
186.0544 92345.5 12
186.0912 87252.9 11
187.0626 6076873.5 797
188.0704 1207377.8 158
189.0782 837479.8 109
190.0857 35788.5 4
192.0571 9478.7 1
192.0653 44291.7 5
192.0808 18507.9 2
193.0649 18178.8 2
194.0604 9663.2 1
194.0723 33471.3 4
194.0961 59922.6 7
195.0807 21440.7 2
195.1039 15786.3 2
196.052 10753.3 1
196.0754 144176.4 18
196.1121 12224 1
197.0598 128768.8 16
197.0833 62922.2 8
198.0551 34462.8 4
198.0674 52109.5 6
198.0911 220693.1 28
199.0624 34631.9 4
199.075 34389.6 4
199.099 169783.5 22
200.0339 69568.1 9
200.0706 168428.6 22
200.107 37162 4
201.0416 49810.9 6
201.0782 823485.6 108
202.0497 1127777.4 148
202.086 294487.8 38
203.034 59999.7 7
203.0571 70443.4 9
203.0939 130926.7 17
204.102 41376.3 5
205.0648 45198.7 5
205.088 11237.8 1
207.0441 38621.7 5
207.0795 11216.4 1
207.1041 37089.6 4
208.0521 11142.6 1
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208.1113 18110.5 2
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209.0836 204188.2 26
210.0547 20566.5 2
210.0671 41112.1 5
210.0911 321111.6 42
211.0629 38131.7 5
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212.0704 1033900.8 135
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213.0783 262995.5 34
214.05 52159.5 6
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214.1223 62193 8
215.0575 7611772 999
216.0655 194148.6 25
216.102 112374.9 14
217.0732 644912.9 84
220.0755 84851.3 11
221.0596 72340.8 9
221.083 51623.4 6
222.0555 12538.5 1
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222.0911 179717.1 23
223.0632 12311.5 1
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223.0987 161763.6 21
224.0704 639484.9 83
224.1066 140489.5 18
225.0547 70131.1 9
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225.1146 48355.7 6
226.0861 1227452.1 161
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227.0939 1627927 213
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236.0704 488921 64
236.1065 75933.1 9
237.0548 14999.5 1
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237.1147 19527.9 2
238.086 1029824.2 135
239.0939 1022751.8 134
240.0653 515483.9 67
240.1015 177673.1 23
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242.081 424771.1 55
242.1171 102909 13
243.089 140926.2 18
244.0747 9638.3 1
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247.099 20087.8 2
248.0704 260009.7 34
248.1066 38401.3 5
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250.0494 34861 4
250.086 336133.3 44
250.122 28666.7 3
251.0938 452364.8 59
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252.1015 232284 30
253.0505 13602.6 1
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253.1094 138856.4 18
254.0572 69288.3 9
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255.0887 458256.4 60
256.0599 18914.7 2
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260.0699 20281 2
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262.086 213844.5 28
263.0936 179619.9 23
264.0652 614507.8 80
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265.0732 178632.5 23
265.1095 57415 7
266.0809 548990.6 72
267.0887 871905.8 114
268.0602 4812797.5 631
269.0681 325060.8 42
269.1041 140688 18
270.0758 231013.4 30
270.1121 320576.1 42
271.0826 9883.5 1
272.1277 255294.5 33
273.0992 65388.3 8
274.0863 35488.4 4
276.0654 324988.8 42
276.1019 38313.1 5
277.0491 16102.8 2
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278.1174 14438 1
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280.0605 93043.3 12
280.0967 266377.6 34
281.0683 38297.2 5
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282.0759 145593.1 19
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283.0837 7340831 963
285.0993 184808.3 24
286.071 44687.9 5
288.0651 16744.6 2
289.0734 47406.1 6
290.0807 98071 12
291.0889 168144 22
292.0601 288750.6 37
292.0959 117231.3 15
293.0682 80466.3 10
293.1045 43176.8 5
293.1283 14685 1
294.0757 771686.6 101
294.1116 40391.1 5
295.084 96464.8 12
296.0909 66361.9 8
296.1284 14753.9 1
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298.1073 81410.1 10
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305.0682 36518.1 4
306.0754 124111 16
307.0835 185085.4 24
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310.0711 43985.3 5
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320.0549 85872.6 11
320.0915 60741.2 7
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321.1226 13989.6 1
322.0708 849978 111
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336.0866 60900.4 7
337.0942 430119.6 56
347.103 12934.4 1
348.0504 44381.4 5
350.0664 84629.9 11
353.0888 42798.6 5
//
