ACCESSION: MSBNK-LCSB-LU031105
RECORD_TITLE: MK-547; LC-ESI-QFT; MS2; CE: 75; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 311
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9731
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9727
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: MK-547
CH$NAME: J-104132
CH$NAME: (5S,6R,7R)-5-(1,3-benzodioxol-5-yl)-2-butyl-7-[2-[(2S)-2-carboxypropyl]-4-methoxyphenyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-6-carboxylic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C31H33NO7
CH$EXACT_MASS: 531.2257
CH$SMILES: CCCCc1ccc2c(n1)[C@@H](c1ccc(OC)cc1C[C@H](C)C(O)=O)[C@H](C(O)=O)[C@H]2c1ccc2c(c1)OCO2
CH$IUPAC: InChI=1S/C31H33NO7/c1-4-5-6-20-8-10-23-26(18-7-12-24-25(15-18)39-16-38-24)28(31(35)36)27(29(23)32-20)22-11-9-21(37-3)14-19(22)13-17(2)30(33)34/h7-12,14-15,17,26-28H,4-6,13,16H2,1-3H3,(H,33,34)(H,35,36)/t17-,26-,27-,28+/m0/s1
CH$LINK: CAS
2549-50-0
CH$LINK: PUBCHEM
CID:186002
CH$LINK: INCHIKEY
IUHMIOAKWHUFKU-YINIXLNUSA-N
CH$LINK: CHEMSPIDER
161679
AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 18.582 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 532.233
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 18338119.5
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-0f6x-0980000000-7e39a1a16c15d3b8c716
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0021 C3HO+ 1 53.0022 -0.89
53.0386 C4H5+ 1 53.0386 0.25
57.0699 C4H9+ 1 57.0699 -0.19
63.0228 C5H3+ 1 63.0229 -1.43
65.0385 C5H5+ 1 65.0386 -1.12
67.0541 C5H7+ 1 67.0542 -2.24
68.997 C3HO2+ 1 68.9971 -1.48
69.0334 C4H5O+ 1 69.0335 -1.27
77.0385 C6H5+ 1 77.0386 -0.49
78.0464 C6H6+ 1 78.0464 -0.32
79.0541 C6H7+ 1 79.0542 -1.43
80.0495 C5H6N+ 1 80.0495 -0.07
81.0334 C5H5O+ 1 81.0335 -0.81
89.0386 C7H5+ 1 89.0386 -0.22
91.0542 C7H7+ 1 91.0542 -0.25
93.0575 C6H7N+ 1 93.0573 2.04
93.0699 C7H9+ 1 93.0699 0.53
94.0414 C6H6O+ 1 94.0413 0.39
94.0652 C6H8N+ 1 94.0651 1.06
95.0127 C5H3O2+ 1 95.0128 -0.37
95.0491 C6H7O+ 1 95.0491 -0.06
102.0463 C8H6+ 1 102.0464 -1.2
103.0542 C8H7+ 1 103.0542 -0.34
104.0494 C7H6N+ 1 104.0495 -0.78
104.0619 C8H8+ 1 104.0621 -1.76
105.0335 C7H5O+ 1 105.0335 -0.39
105.0572 C7H7N+ 1 105.0573 -0.95
105.0697 C8H9+ 1 105.0699 -1.34
106.065 C7H8N+ 1 106.0651 -0.9
107.0491 C7H7O+ 1 107.0491 -0.37
109.0285 C6H5O2+ 1 109.0284 0.42
109.0648 C7H9O+ 1 109.0648 0.34
111.0439 C6H7O2+ 1 111.0441 -1.17
115.0542 C9H7+ 1 115.0542 -0.09
116.0494 C8H6N+ 1 116.0495 -0.36
116.062 C9H8+ 1 116.0621 -0.25
117.0572 C8H7N+ 1 117.0573 -0.84
117.0699 C9H9+ 1 117.0699 -0.15
118.065 C8H8N+ 1 118.0651 -1.06
119.0491 C8H7O+ 1 119.0491 -0.14
119.0731 C8H9N+ 1 119.073 0.91
119.0857 C9H11+ 1 119.0855 1.78
121.0283 C7H5O2+ 1 121.0284 -0.69
121.0648 C8H9O+ 1 121.0648 -0.32
122.0362 C7H6O2+ 1 122.0362 -0.65
123.0439 C7H7O2+ 1 123.0441 -1.67
125.0236 C6H5O3+ 1 125.0233 2.27
126.0459 C10H6+ 1 126.0464 -3.99
127.0542 C10H7+ 1 127.0542 -0.27
128.0494 C9H6N+ 1 128.0495 -0.64
128.062 C10H8+ 1 128.0621 -0.54
129.0572 C9H7N+ 1 129.0573 -0.49
130.0651 C9H8N+ 1 130.0651 -0.11
131.0493 C9H7O+ 1 131.0491 1.58
131.0729 C9H9N+ 1 131.073 -0.67
131.0852 C10H11+ 1 131.0855 -2.67
132.0445 C8H6NO+ 1 132.0444 0.69
132.057 C9H8O+ 1 132.057 0.32
133.0522 C8H7NO+ 1 133.0522 -0.32
133.0648 C9H9O+ 1 133.0648 -0.11
134.06 C8H8NO+ 1 134.06 -0.18
134.0725 C9H10O+ 1 134.0726 -1.23
135.044 C8H7O2+ 1 135.0441 -0.46
136.0755 C8H10NO+ 1 136.0757 -1.59
137.0597 C8H9O2+ 1 137.0597 0.15
139.039 C7H7O3+ 1 139.039 0.14
139.0544 C11H7+ 1 139.0542 1.15
140.049 C10H6N+ 1 140.0495 -3.4
141.0572 C10H7N+ 1 141.0573 -0.43
141.07 C11H9+ 1 141.0699 1.06
142.065 C10H8N+ 1 142.0651 -1.16
143.0729 C10H9N+ 1 143.073 -0.39
143.0854 C11H11+ 1 143.0855 -0.73
144.0569 C10H8O+ 1 144.057 -0.22
144.0808 C10H10N+ 1 144.0808 -0.16
145.0524 C9H7NO+ 1 145.0522 1.39
145.0647 C10H9O+ 1 145.0648 -0.94
145.0886 C10H11N+ 1 145.0886 -0.35
146.06 C9H8NO+ 1 146.06 -0.38
147.0438 C9H7O2+ 1 147.0441 -1.46
147.0678 C9H9NO+ 1 147.0679 -0.15
147.0804 C10H11O+ 1 147.0804 -0.17
148.0756 C9H10NO+ 1 148.0757 -0.44
149.0233 C8H5O3+ 1 149.0233 0.09
149.096 C10H13O+ 1 149.0961 -0.43
151.0542 C12H7+ 1 151.0542 0.04
152.062 C12H8+ 1 152.0621 -0.34
153.0577 C11H7N+ 1 153.0573 2.49
153.0698 C12H9+ 1 153.0699 -0.52
154.0651 C11H8N+ 1 154.0651 -0.48
154.0775 C12H10+ 1 154.0777 -1.49
155.0729 C11H9N+ 1 155.073 -0.55
156.0808 C11H10N+ 1 156.0808 -0.14
157.0521 C10H7NO+ 1 157.0522 -0.65
157.0885 C11H11N+ 1 157.0886 -0.61
159.068 C10H9NO+ 1 159.0679 1.12
159.0804 C11H11O+ 1 159.0804 -0.33
160.0757 C10H10NO+ 1 160.0757 -0.01
160.1119 C11H14N+ 1 160.1121 -1.21
161.047 C9H7NO2+ 1 161.0471 -1.07
161.0596 C10H9O2+ 1 161.0597 -0.43
161.0835 C10H11NO+ 1 161.0835 0.1
162.0675 C10H10O2+ 1 162.0675 -0.41
163.0537 C13H7+ 1 163.0542 -3.5
165.0698 C13H9+ 1 165.0699 -0.28
166.0651 C12H8N+ 1 166.0651 -0.06
166.0773 C13H10+ 1 166.0777 -2.28
167.073 C12H9N+ 1 167.073 0.23
167.0853 C13H11+ 1 167.0855 -1.15
168.057 C12H8O+ 1 168.057 -0.08
168.0807 C12H10N+ 1 168.0808 -0.57
169.0648 C12H9O+ 1 169.0648 -0.15
169.0885 C12H11N+ 1 169.0886 -0.54
170.0602 C11H8NO+ 1 170.06 0.69
170.0963 C12H12N+ 1 170.0964 -0.52
171.0679 C11H9NO+ 1 171.0679 0.35
171.1041 C12H13N+ 2 171.1043 -0.77
172.112 C12H14N+ 1 172.1121 -0.31
173.1201 C12H15N+ 1 173.1199 1.21
174.055 C10H8NO2+ 1 174.055 0.18
175.0753 C11H11O2+ 1 175.0754 -0.52
176.062 C14H8+ 1 176.0621 -0.17
177.0573 C13H7N+ 2 177.0573 -0.22
177.0702 C14H9+ 1 177.0699 1.92
177.0909 C11H13O2+ 1 177.091 -0.82
178.0651 C13H8N+ 2 178.0651 -0.29
178.0772 C14H10+ 1 178.0777 -3.05
179.0729 C13H9N+ 2 179.073 -0.44
180.0807 C13H10N+ 2 180.0808 -0.5
181.0647 C13H9O+ 1 181.0648 -0.54
181.0885 C13H11N+ 2 181.0886 -0.74
182.0597 C12H8NO+ 2 182.06 -1.76
182.0964 C13H12N+ 2 182.0964 -0.38
183.0681 C12H9NO+ 1 183.0679 1.19
183.0801 C13H11O+ 1 183.0804 -2.07
184.0759 C12H10NO+ 1 184.0757 1.29
185.0471 C11H7NO2+ 2 185.0471 -0.3
187.0626 C11H9NO2+ 2 187.0628 -1.07
188.1071 C12H14NO+ 2 188.107 0.61
190.0649 C14H8N+ 2 190.0651 -1.17
191.0729 C14H9N+ 2 191.073 -0.27
192.0807 C14H10N+ 2 192.0808 -0.16
193.0886 C14H11N+ 2 193.0886 -0.06
194.0964 C14H12N+ 2 194.0964 -0.34
195.0678 C13H9NO+ 2 195.0679 -0.27
195.0803 C14H11O+ 1 195.0804 -0.91
195.1041 C14H13N+ 2 195.1043 -0.94
196.0756 C13H10NO+ 2 196.0757 -0.4
197.0833 C13H11NO+ 2 197.0835 -0.84
198.0552 C12H8NO2+ 2 198.055 1.39
198.0906 C13H12NO+ 2 198.0913 -3.51
199.0628 C12H9NO2+ 2 199.0628 0.18
202.0778 C16H10+ 1 202.0777 0.3
203.0729 C15H9N+ 2 203.073 -0.34
203.0851 C16H11+ 1 203.0855 -2.31
204.0807 C15H10N+ 2 204.0808 -0.31
205.0524 C14H7NO+ 2 205.0522 1.02
205.0646 C15H9O+ 1 205.0648 -1.15
205.0884 C15H11N+ 2 205.0886 -0.81
206.06 C14H8NO+ 2 206.06 -0.22
206.0964 C15H12N+ 2 206.0964 -0.33
207.0678 C14H9NO+ 2 207.0679 -0.26
207.1042 C15H13N+ 2 207.1043 -0.3
208.0756 C14H10NO+ 2 208.0757 -0.46
208.1118 C15H14N+ 2 208.1121 -1.45
209.0595 C14H9O2+ 1 209.0597 -1.2
209.0834 C14H11NO+ 2 209.0835 -0.43
209.0949 C15H13O+ 1 209.0961 -5.84
210.0547 C13H8NO2+ 2 210.055 -1.09
210.0912 C14H12NO+ 2 210.0913 -0.55
211.0633 C13H9NO2+ 1 211.0628 2.56
211.0743 C14H11O2+ 1 211.0754 -4.97
211.0994 C14H13NO+ 2 211.0992 1.22
212.0712 C13H10NO2+ 1 212.0706 2.57
217.0886 C16H11N+ 2 217.0886 0.23
218.0601 C15H8NO+ 2 218.06 0.15
218.0963 C16H12N+ 2 218.0964 -0.59
219.0678 C15H9NO+ 2 219.0679 -0.18
219.1045 C16H13N+ 2 219.1043 1.25
219.1157 C17H15+ 1 219.1168 -5.03
220.0756 C15H10NO+ 2 220.0757 -0.29
220.1117 C16H14N+ 2 220.1121 -1.51
221.0834 C15H11NO+ 2 221.0835 -0.47
221.1195 C16H15N+ 2 221.1199 -1.75
222.0912 C15H12NO+ 2 222.0913 -0.58
223.0629 C14H9NO2+ 2 223.0628 0.37
223.0754 C15H11O2+ 1 223.0754 0.09
223.0991 C15H13NO+ 2 223.0992 -0.49
223.1352 C16H17N+ 2 223.1356 -1.41
224.0704 C14H10NO2+ 2 224.0706 -1.04
224.1071 C15H14NO+ 2 224.107 0.49
224.1431 C16H18N+ 2 224.1434 -1.45
225.0781 C14H11NO2+ 2 225.0784 -1.55
226.0864 C14H12NO2+ 2 226.0863 0.44
230.096 C17H12N+ 2 230.0964 -1.75
231.104 C17H13N+ 2 231.1043 -1.06
232.0757 C16H10NO+ 2 232.0757 0.13
232.1122 C17H14N+ 2 232.1121 0.68
233.0833 C16H11NO+ 2 233.0835 -0.83
233.1199 C17H15N+ 2 233.1199 0.11
234.055 C15H8NO2+ 2 234.055 0.34
234.0912 C16H12NO+ 2 234.0913 -0.54
234.1275 C17H16N+ 2 234.1277 -1.04
235.0634 C15H9NO2+ 2 235.0628 2.5
235.0757 C16H11O2+ 1 235.0754 1.32
235.0991 C16H13NO+ 2 235.0992 -0.19
235.1358 C17H17N+ 2 235.1356 1.13
236.0705 C15H10NO2+ 2 236.0706 -0.39
236.107 C16H14NO+ 2 236.107 0.15
236.1432 C17H18N+ 2 236.1434 -0.66
237.0783 C15H11NO2+ 2 237.0784 -0.69
238.0861 C15H12NO2+ 2 238.0863 -0.86
238.1227 C16H16NO+ 2 238.1226 0.26
238.1587 C17H20N+ 2 238.159 -1.57
239.0938 C15H13NO2+ 2 239.0941 -1.21
244.1123 C18H14N+ 2 244.1121 1.03
246.0911 C17H12NO+ 2 246.0913 -1
246.128 C18H16N+ 2 246.1277 1.19
247.0626 C16H9NO2+ 2 247.0628 -0.88
247.099 C17H13NO+ 2 247.0992 -0.79
247.1359 C18H17N+ 2 247.1356 1.27
248.0706 C16H10NO2+ 2 248.0706 0.13
248.1067 C17H14NO+ 2 248.107 -1.07
248.1432 C18H18N+ 2 248.1434 -0.68
249.0784 C16H11NO2+ 2 249.0784 -0.22
249.1146 C17H15NO+ 2 249.1148 -0.99
250.0861 C16H12NO2+ 2 250.0863 -0.68
251.0939 C16H13NO2+ 2 251.0941 -0.66
252.0655 C15H10NO3+ 2 252.0655 -0.06
252.1022 C16H14NO2+ 2 252.1019 1.18
252.1382 C17H18NO+ 2 252.1383 -0.37
253.0731 C15H11NO3+ 2 253.0733 -1
254.0815 C15H12NO3+ 2 254.0812 1.43
255.1046 C19H13N+ 2 255.1043 1.51
256.1121 C19H14N+ 2 256.1121 0.04
259.0985 C18H13NO+ 2 259.0992 -2.64
260.1071 C18H14NO+ 2 260.107 0.27
260.1432 C19H18N+ 2 260.1434 -0.59
261.0779 C17H11NO2+ 2 261.0784 -2.2
261.1144 C18H15NO+ 2 261.1148 -1.41
261.1506 C19H19N+ 2 261.1512 -2.26
262.0863 C17H12NO2+ 2 262.0863 -0.01
262.1225 C18H16NO+ 2 262.1226 -0.63
263.0578 C16H9NO3+ 2 263.0577 0.56
263.0938 C17H13NO2+ 2 263.0941 -0.98
263.1296 C18H17NO+ 2 263.1305 -3.33
264.0665 C16H10NO3+ 2 264.0655 3.76
264.1019 C17H14NO2+ 2 264.1019 -0.09
264.1379 C18H18NO+ 2 264.1383 -1.51
265.0735 C16H11NO3+ 2 265.0733 0.71
265.1099 C17H15NO2+ 2 265.1097 0.68
265.146 C18H19NO+ 2 265.1461 -0.39
266.0809 C16H12NO3+ 2 266.0812 -0.94
266.0974 C20H12N+ 2 266.0964 3.78
266.1539 C18H20NO+ 2 266.1539 -0.08
267.0889 C16H13NO3+ 2 267.089 -0.51
267.1047 C20H13N+ 2 267.1043 1.78
267.1253 C17H17NO2+ 2 267.1254 -0.32
268.112 C20H14N+ 2 268.1121 -0.43
269.12 C20H15N+ 2 269.1199 0.44
270.0915 C19H12NO+ 2 270.0913 0.43
270.1273 C20H16N+ 2 270.1277 -1.52
274.086 C18H12NO2+ 2 274.0863 -1.03
274.1225 C19H16NO+ 2 274.1226 -0.5
275.0939 C18H13NO2+ 2 275.0941 -0.62
275.1313 C19H17NO+ 2 275.1305 3.01
276.0655 C17H10NO3+ 2 276.0655 -0.18
276.1015 C18H14NO2+ 2 276.1019 -1.32
276.1376 C19H18NO+ 2 276.1383 -2.67
277.0731 C17H11NO3+ 2 277.0733 -0.88
277.1089 C18H15NO2+ 2 277.1097 -2.89
278.0809 C17H12NO3+ 2 278.0812 -0.91
278.0979 C21H12N+ 2 278.0964 5.35
278.1174 C18H16NO2+ 2 278.1176 -0.51
278.1535 C19H20NO+ 2 278.1539 -1.63
280.0966 C17H14NO3+ 2 280.0968 -0.66
280.1134 C21H14N+ 2 280.1121 4.69
280.1325 C18H18NO2+ 2 280.1332 -2.54
281.0681 C16H11NO4+ 2 281.0683 -0.66
283.0995 C20H13NO+ 2 283.0992 1.22
284.1062 C20H14NO+ 2 284.107 -2.9
290.0806 C18H12NO3+ 2 290.0812 -1.95
290.1173 C19H16NO2+ 2 290.1176 -1.04
290.1536 C20H20NO+ 2 290.1539 -1.17
291.1251 C19H17NO2+ 2 291.1254 -0.96
292.1329 C19H18NO2+ 2 292.1332 -1.21
293.1406 C19H19NO2+ 2 293.141 -1.55
294.1486 C19H20NO2+ 2 294.1489 -0.86
295.0996 C21H13NO+ 2 295.0992 1.45
296.107 C21H14NO+ 2 296.107 -0.03
297.1149 C21H15NO+ 2 297.1148 0.34
298.122 C21H16NO+ 2 298.1226 -2.25
299.1301 C21H17NO+ 2 299.1305 -1.26
304.1683 C21H22NO+ 2 304.1696 -4.12
308.1071 C22H14NO+ 2 308.107 0.34
308.1276 C19H18NO3+ 2 308.1281 -1.58
310.1228 C22H16NO+ 2 310.1226 0.46
311.0941 C21H13NO2+ 2 311.0941 0.06
311.1312 C22H17NO+ 2 311.1305 2.39
312.1017 C21H14NO2+ 2 312.1019 -0.66
312.1386 C22H18NO+ 2 312.1383 1.07
313.1098 C21H15NO2+ 2 313.1097 0.28
314.119 C21H16NO2+ 3 314.1176 4.52
320.1276 C20H18NO3+ 2 320.1281 -1.65
324.1018 C22H14NO2+ 2 324.1019 -0.19
325.1094 C22H15NO2+ 2 325.1097 -0.88
326.117 C22H16NO2+ 2 326.1176 -1.85
327.1249 C22H17NO2+ 2 327.1254 -1.5
337.111 C23H15NO2+ 3 337.1097 3.74
338.1171 C23H16NO2+ 2 338.1176 -1.36
339.1247 C23H17NO2+ 2 339.1254 -1.93
340.0965 C22H14NO3+ 2 340.0968 -0.86
340.1324 C23H18NO2+ 2 340.1332 -2.41
340.17 C24H22NO+ 2 340.1696 1.16
341.1042 C22H15NO3+ 2 341.1046 -1.33
350.1166 C24H16NO2+ 2 350.1176 -2.66
352.1328 C24H18NO2+ 2 352.1332 -1.15
353.1045 C23H15NO3+ 2 353.1046 -0.55
354.1124 C23H16NO3+ 2 354.1125 -0.06
355.1207 C23H17NO3+ 2 355.1203 1.2
356.1278 C23H18NO3+ 2 356.1281 -0.9
364.1332 C25H18NO2+ 2 364.1332 -0.07
365.1427 C25H19NO2+ 3 365.141 4.5
368.1283 C24H18NO3+ 2 368.1281 0.41
368.1637 C25H22NO2+ 2 368.1645 -2.27
369.136 C24H19NO3+ 2 369.1359 0.21
369.171 C25H23NO2+ 2 369.1723 -3.62
370.1438 C24H20NO3+ 2 370.1438 0.09
370.1807 C25H24NO2+ 3 370.1802 1.55
380.1636 C26H22NO2+ 2 380.1645 -2.34
382.1479 C25H20NO3+ 1 382.1438 10.81
382.1806 C26H24NO2+ 3 382.1802 1.28
384.1608 C25H22NO3+ 2 384.1594 3.62
396.1595 C26H22NO3+ 2 396.1594 0.2
398.1754 C26H24NO3+ 2 398.1751 0.83
410.1401 C26H20NO4+ 2 410.1387 3.44
410.1746 C27H24NO3+ 2 410.1751 -1.05
412.1912 C27H26NO3+ 2 412.1907 1.12
424.1905 C28H26NO3+ 2 424.1907 -0.42
PK$NUM_PEAK: 339
PK$PEAK: m/z int. rel.int.
53.0021 19745.8 7
53.0386 15635 6
57.0699 19890.7 7
63.0228 5217.1 2
65.0385 103025.2 40
67.0541 6630.7 2
68.997 17729.5 6
69.0334 11197.9 4
77.0385 10587.5 4
78.0464 16849.7 6
79.0541 29402.4 11
80.0495 17677 6
81.0334 5691.3 2
89.0386 10946.9 4
91.0542 249375.5 97
93.0575 6481.1 2
93.0699 14681.1 5
94.0414 5659.1 2
94.0652 4146.4 1
95.0127 14135.9 5
95.0491 44517.4 17
102.0463 22327.7 8
103.0542 173604.7 67
104.0494 59870.5 23
104.0619 10196.2 3
105.0335 11519.6 4
105.0572 8031.2 3
105.0697 10510.1 4
106.065 17776.1 6
107.0491 18296.2 7
109.0285 14136.3 5
109.0648 16644.8 6
111.0439 19563.6 7
115.0542 53242.4 20
116.0494 20017.5 7
116.062 36142.4 14
117.0572 66894.2 26
117.0699 39616.6 15
118.065 85301.2 33
119.0491 10840.8 4
119.0731 7007.4 2
119.0857 25525 9
121.0283 133401.5 52
121.0648 222107.3 86
122.0362 138034 53
123.0439 5770.5 2
125.0236 5725.2 2
126.0459 4195.1 1
127.0542 6702 2
128.0494 31701.7 12
128.062 75413.6 29
129.0572 629244.4 245
130.0651 1074038.2 419
131.0493 13487.6 5
131.0729 78955.3 30
131.0852 4663.9 1
132.0445 12303.8 4
132.057 19674 7
133.0522 27987.3 10
133.0648 15002.5 5
134.06 47684.6 18
134.0725 15544.7 6
135.044 222851.9 87
136.0755 4362.3 1
137.0597 6394.6 2
139.039 27159.9 10
139.0544 12966.4 5
140.049 3958 1
141.0572 5257 2
141.07 17892.9 6
142.065 38779.6 15
143.0729 143925.8 56
143.0854 8620.2 3
144.0569 284643.8 111
144.0808 61196.3 23
145.0524 19359.4 7
145.0647 40919.4 15
145.0886 11684.3 4
146.06 360264.6 140
147.0438 48727.3 19
147.0678 15291.1 5
147.0804 52260.8 20
148.0756 14174.2 5
149.0233 415397.8 162
149.096 70849.5 27
151.0542 4079.2 1
152.062 175887 68
153.0577 6889.7 2
153.0698 93644 36
154.0651 75903.7 29
154.0775 7628.5 2
155.0729 141187.5 55
156.0808 365860 142
157.0521 15637.1 6
157.0885 139993.8 54
159.068 16841 6
159.0804 233191.4 91
160.0757 5642.1 2
160.1119 13189.7 5
161.047 8365.3 3
161.0596 8708.5 3
161.0835 51058.6 19
162.0675 74060.3 28
163.0537 4103.5 1
165.0698 277553.7 108
166.0651 44895.1 17
166.0773 31711.7 12
167.073 146094.5 57
167.0853 105068.5 41
168.057 11763.6 4
168.0807 117924.4 46
169.0648 44853.5 17
169.0885 26479.4 10
170.0602 15829.1 6
170.0963 95299 37
171.0679 5419.4 2
171.1041 29092 11
172.112 111954.5 43
173.1201 21182 8
174.055 176883 69
175.0753 12729.1 4
176.062 14408.7 5
177.0573 35705.8 13
177.0702 28423.8 11
177.0909 144443.5 56
178.0651 154598.6 60
178.0772 24043.1 9
179.0729 155738.6 60
180.0807 553942.6 216
181.0647 56298.6 21
181.0885 216305.3 84
182.0597 22899.7 8
182.0964 70780.4 27
183.0681 14697.6 5
183.0801 6772.8 2
184.0759 8360.3 3
185.0471 5068.4 1
187.0626 27903.1 10
188.1071 15000 5
190.0649 44947 17
191.0729 252598.5 98
192.0807 631250.2 246
193.0886 1521566.2 594
194.0964 1730077.9 675
195.0678 69082.6 26
195.0803 22446.8 8
195.1041 65006.3 25
196.0756 107480 41
197.0833 29352 11
198.0552 7796.2 3
198.0906 18106.2 7
199.0628 11520.9 4
202.0778 4917.7 1
203.0729 6206.8 2
203.0851 6840.5 2
204.0807 91489.8 35
205.0524 8328.5 3
205.0646 5975.1 2
205.0884 69272 27
206.06 105019 41
206.0964 309091.9 120
207.0678 119249.4 46
207.1042 128145.2 50
208.0756 263568.6 102
208.1118 45001.8 17
209.0595 21713 8
209.0834 170889.8 66
209.0949 8802.1 3
210.0547 8031.9 3
210.0912 120445.8 47
211.0633 9023.4 3
211.0743 4064.2 1
211.0994 6472.4 2
212.0712 6288.1 2
217.0886 18557.5 7
218.0601 12765 4
218.0963 55080.6 21
219.0678 126546.2 49
219.1045 36954.9 14
219.1157 7745.7 3
220.0756 775951.8 303
220.1117 83950.1 32
221.0834 447126.6 174
221.1195 43021.7 16
222.0912 747713.9 292
223.0629 20680.5 8
223.0754 15174.7 5
223.0991 234823 91
223.1352 32688 12
224.0704 63487.8 24
224.1071 13422.5 5
224.1431 53323.1 20
225.0781 28401.8 11
226.0864 6894.8 2
230.096 9114.5 3
231.104 12380.3 4
232.0757 21298.9 8
232.1122 19843 7
233.0833 60754.7 23
233.1199 10286.5 4
234.055 23397.8 9
234.0912 130628.2 51
234.1275 123759 48
235.0634 27206 10
235.0757 6193.3 2
235.0991 95690.4 37
235.1358 14989.9 5
236.0705 115715 45
236.107 59599.6 23
236.1432 356910.1 139
237.0783 278455.9 108
238.0861 107466.6 41
238.1227 7998 3
238.1587 9479.5 3
239.0938 18171.3 7
244.1123 9598.2 3
246.0911 29566.9 11
246.128 13242.1 5
247.0626 42769.6 16
247.099 36900.3 14
247.1359 10621.2 4
248.0706 151966.7 59
248.1067 88526.1 34
248.1432 8918.7 3
249.0784 181318.7 70
249.1146 30026 11
250.0861 2557609.5 999
251.0939 1106078.6 432
252.0655 37994.3 14
252.1022 36586.3 14
252.1382 33884.7 13
253.0731 227330.2 88
254.0815 4603 1
255.1046 4063.4 1
256.1121 6454.8 2
259.0985 4208.9 1
260.1071 24399.1 9
260.1432 12281.5 4
261.0779 16616.8 6
261.1144 18784 7
261.1506 6483 2
262.0863 50908.5 19
262.1225 100889 39
263.0578 42592.4 16
263.0938 214111 83
263.1296 11556.6 4
264.0665 25904.1 10
264.1019 180492 70
264.1379 123288.9 48
265.0735 8855 3
265.1099 13540.9 5
265.146 13202.6 5
266.0809 84825.4 33
266.0974 4407 1
266.1539 30964 12
267.0889 33419.9 13
267.1047 7650.3 2
267.1253 6046.7 2
268.112 8414 3
269.12 4655.2 1
270.0915 4475.6 1
270.1273 4124.7 1
274.086 13345.2 5
274.1225 11922 4
275.0939 13037.7 5
275.1313 6836.7 2
276.0655 227081.5 88
276.1015 128935.6 50
276.1376 36139.3 14
277.0731 243172.5 94
277.1089 52861.8 20
278.0809 19227.4 7
278.0979 4718.5 1
278.1174 27362.1 10
278.1535 5779.9 2
280.0966 15853 6
280.1134 6700.8 2
280.1325 26427.8 10
281.0681 29385.9 11
283.0995 6259.4 2
284.1062 10298.5 4
290.0806 24059 9
290.1173 21562.9 8
290.1536 27452 10
291.1251 9774.2 3
292.1329 68104.5 26
293.1406 54635.8 21
294.1486 175716.6 68
295.0996 5789.7 2
296.107 14092.1 5
297.1149 16631.9 6
298.122 16553.3 6
299.1301 31851.8 12
304.1683 20208 7
308.1071 6059.9 2
308.1276 7773.4 3
310.1228 12748.4 4
311.0941 8947.8 3
311.1312 9558 3
312.1017 15861.7 6
312.1386 9973.2 3
313.1098 6684.6 2
314.119 4421.3 1
320.1276 17321.3 6
324.1018 11581.4 4
325.1094 35186.5 13
326.117 34928 13
327.1249 45400.9 17
337.111 9349.2 3
338.1171 19928.9 7
339.1247 10787.5 4
340.0965 14895.3 5
340.1324 24696 9
340.17 9174.8 3
341.1042 6107.3 2
350.1166 8177.4 3
352.1328 7876.6 3
353.1045 10200.6 3
354.1124 36499.6 14
355.1207 10569.4 4
356.1278 13684 5
364.1332 7017.3 2
365.1427 5618.8 2
368.1283 63657 24
368.1637 25626.8 10
369.136 15888.2 6
369.171 8790.4 3
370.1438 37876.9 14
370.1807 19953.4 7
380.1636 7166.3 2
382.1479 7047.5 2
382.1806 15236 5
384.1608 8095.3 3
396.1595 27043.7 10
398.1754 26357.3 10
410.1401 4347.7 1
410.1746 7214.6 2
412.1912 12689.5 4
424.1905 6247.4 2
//
