ACCESSION: MSBNK-Eawag-EQ324803
RECORD_TITLE: MCLY; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+
DATE: 2020.02.03
AUTHORS: E. Janssen [dtc], B. Lauper [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2019
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 3248
COMMENT: NaToxAq - Natural Toxins and Drinking Water Quality - From Source to Tap (https://natoxaq.ku.dk)
COMMENT: EQ cyanopeptide spectra replaced with more comprehensive acquisition.
CH$NAME: MCLY
CH$NAME: Microcystin LY
CH$NAME: (5R,8S,11R,12S,15S,18S,19S,22R)-15-[(4-hydroxyphenyl)methyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,19-tetramethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
CH$COMPOUND_CLASS: NA
CH$FORMULA: C52H71N7O13
CH$EXACT_MASS: 1001.5110
CH$SMILES: COC(Cc1ccccc1)C(C)\C=C(C)\C=C/C2NC(=O)C(Cc3ccc(O)cc3)NC(=O)C(C)C(NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(=C)N(C)C(=O)CCC(NC(=O)C2C)C(O)=O)C(O)=O
CH$IUPAC: InChI=1S/C52H71N7O13/c1-28(2)24-40-50(67)58-44(52(70)71)32(6)46(63)56-41(26-36-17-19-37(60)20-18-36)49(66)54-38(21-16-29(3)25-30(4)42(72-10)27-35-14-12-11-13-15-35)31(5)45(62)55-39(51(68)69)22-23-43(61)59(9)34(8)48(65)53-33(7)47(64)57-40/h11-21,25,28,30-33,38-42,44,60H,8,22-24,26-27H2,1-7,9-10H3,(H,53,65)(H,54,66)(H,55,62)(H,56,63)(H,57,64)(H,58,67)(H,68,69)(H,70,71)/b21-16-,29-25+
CH$LINK: PUBCHEM
CID:6440826
CH$LINK: INCHIKEY
SIGQAYSWORHPPH-GFXLLRAPSA-N
CH$LINK: CHEMSPIDER
4945072
AC$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 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$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$CHROMATOGRAPHY: RETENTION_TIME 10.738 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B MeOH with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 164.9846
MS$FOCUSED_ION: PRECURSOR_M/Z 1002.5183
MS$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$DATA_PROCESSING: WHOLE RMassBank 2.99.1
PK$SPLASH: splash10-000i-1920000000-a88145bef01fcf80228d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
74.0237 C2H4NO2+ 1 74.0237 0.38
77.0384 C6H5+ 1 77.0386 -2.22
79.0542 C6H7+ 1 79.0542 -0.59
81.0698 C6H9+ 1 81.0699 -0.97
82.0651 C5H8N+ 1 82.0651 -0.29
84.0444 C4H6NO+ 1 84.0444 -0.01
86.0964 C5H12N+ 1 86.0964 -0.62
91.0542 C7H7+ 1 91.0542 -0.33
93.0699 C7H9+ 1 93.0699 0.21
95.0491 C6H7O+ 1 95.0491 -0.62
95.0855 C7H11+ 1 95.0855 0.09
96.0809 C6H10N+ 1 96.0808 1.43
99.0917 C5H11N2+ 1 99.0917 0.27
102.0548 C4H8NO2+ 1 102.055 -1.46
103.0542 C8H7+ 1 103.0542 -0.21
105.0448 C6H5N2+ 1 105.0447 0.94
105.0699 C8H9+ 1 105.0699 0.02
107.0855 C8H11+ 1 107.0855 -0.43
108.0808 C7H10N+ 1 108.0808 0.62
109.0647 C7H9O+ 1 109.0648 -1.13
110.0601 C6H8NO+ 1 110.06 0.11
112.0756 C6H10NO+ 1 112.0757 -0.39
113.0237 C5H5O3+ 1 113.0233 3.68
113.0709 C5H9N2O+ 1 113.0709 -0.33
115.0541 C9H7+ 1 115.0542 -1.5
117.0698 C9H9+ 1 117.0699 -0.34
119.0491 C8H7O+ 1 119.0491 -0.19
119.0855 C9H11+ 1 119.0855 -0.07
121.0646 C8H9O+ 1 121.0648 -1.87
121.0757 C7H9N2+ 1 121.076 -3.09
121.1014 C9H13+ 1 121.1012 1.59
122.0964 C8H12N+ 1 122.0964 -0.25
123.0803 C8H11O+ 1 123.0804 -1.52
123.0916 C7H11N2+ 1 123.0917 -0.56
124.0756 C7H10NO+ 1 124.0757 -0.82
124.1121 C8H14N+ 1 124.1121 -0.09
127.0865 C6H11N2O+ 1 127.0866 -0.4
128.0707 C6H10NO2+ 1 128.0706 0.41
129.07 C10H9+ 1 129.0699 1.11
130.0498 C5H8NO3+ 1 130.0499 -0.86
131.0854 C10H11+ 1 131.0855 -0.71
132.0809 C9H10N+ 1 132.0808 1.18
133.1012 C10H13+ 1 133.1012 0.02
135.0804 C9H11O+ 1 135.0804 -0.46
135.1167 C10H15+ 1 135.1168 -0.75
136.0757 C8H10NO+ 1 136.0757 -0.19
138.0549 C7H8NO2+ 1 138.055 -0.64
139.0866 C7H11N2O+ 1 139.0866 -0.22
140.0705 C7H10NO2+ 1 140.0706 -0.71
143.0855 C11H11+ 1 143.0855 -0.04
145.1012 C11H13+ 1 145.1012 0.01
146.0601 C9H8NO+ 1 146.06 0.11
146.0964 C10H12N+ 1 146.0964 -0.48
147.0804 C10H11O+ 1 147.0804 -0.62
147.117 C11H15+ 1 147.1168 1.09
149.071 C8H9N2O+ 1 149.0709 0.3
151.0862 C8H11N2O+ 1 151.0866 -2.67
152.0708 C8H10NO2+ 1 152.0706 1.04
152.1068 C9H14NO+ 1 152.107 -1.13
155.0814 C7H11N2O2+ 1 155.0815 -0.43
157.1016 C12H13+ 1 157.1012 2.9
157.1336 C8H17N2O+ 1 157.1335 0.67
159.0803 C11H11O+ 1 159.0804 -0.93
159.1165 C12H15+ 1 159.1168 -1.94
161.0961 C11H13O+ 1 161.0961 0.31
162.0914 C10H12NO+ 1 162.0913 0.28
162.1275 C11H16N+ 1 162.1277 -1.65
163.1117 C11H15O+ 1 163.1117 -0.34
164.0704 C9H10NO2+ 1 164.0706 -1.42
167.0815 C8H11N2O2+ 1 167.0815 0.26
168.0656 C8H10NO3+ 1 168.0655 0.62
169.1005 C13H13+ 1 169.1012 -4.01
170.0811 C8H12NO3+ 1 170.0812 -0.43
171.0805 C12H11O+ 1 171.0804 0.12
171.1167 C13H15+ 1 171.1168 -0.82
174.0912 C11H12NO+ 1 174.0913 -0.92
176.1073 C11H14NO+ 1 176.107 1.89
178.1228 C11H16NO+ 1 178.1226 0.62
181.1336 C10H17N2O+ 1 181.1335 0.29
182.0811 C9H12NO3+ 1 182.0812 -0.58
183.116 C14H15+ 1 183.1168 -4.44
185.1289 C9H17N2O2+ 1 185.1285 2.21
187.1123 C13H15O+ 1 187.1117 2.86
188.1066 C12H14NO+ 1 188.107 -2.03
188.1437 C13H18N+ 1 188.1434 1.66
190.1228 C12H16NO+ 1 190.1226 1.08
190.159 C13H20N+ 1 190.159 -0.33
192.0656 C10H10NO3+ 1 192.0655 0.39
193.0985 C10H13N2O2+ NA 193.0972 6.97
195.0769 C9H11N2O3+ 1 195.0764 2.28
195.1162 H21NO10+ 2 195.116 0.89
196.0608 C9H10NO4+ 1 196.0604 1.73
202.0863 C12H12NO2+ 1 202.0863 0.03
207.1154 CH21NO10+ 1 207.116 -2.81
209.1304 CH23NO10+ NA 209.1316 -5.98
213.0873 C9H13N2O4+ 2 213.087 1.38
218.1544 H22N6O7+ 2 218.1544 -0.28
219.1133 C12H15N2O2+ 1 219.1128 2.32
221.0927 C11H13N2O3+ 1 221.0921 2.87
222.1609 C14H22O2+ 3 222.1614 -2.47
223.1085 C11H15N2O3+ 1 223.1077 3.72
226.1592 C16H20N+ 3 226.159 0.84
228.139 CH20N6O7+ 3 228.1388 0.9
237.1239 C12H17N2O3+ 1 237.1234 2.4
237.1642 C4H23N5O6+ 2 237.1643 -0.27
239.0668 C10H11N2O5+ 2 239.0662 2.5
239.1032 C11H15N2O4+ 2 239.1026 2.2
243.1337 C11H19N2O4+ 2 243.1339 -0.88
246.1488 C15H20NO2+ 3 246.1489 -0.2
247.1079 C13H15N2O3+ 1 247.1077 0.73
247.148 C19H19+ 3 247.1481 -0.58
248.091 C11H12N4O3+ 2 248.0904 2.56
258.1855 C17H24NO+ 3 258.1852 0.97
259.1813 C3H31O12+ 4 259.181 0.96
265.1186 C13H17N2O4+ 2 265.1183 1.24
266.1135 C12H16N3O4+ 2 266.1135 -0.17
268.1656 C13H22N3O3+ 2 268.1656 -0.05
269.1131 C12H17N2O5+ 2 269.1132 -0.49
275.1757 C2H25N7O8+ 4 275.1759 -0.66
282.1857 C5H26N6O7+ 3 282.1857 -0.33
293.113 C14H17N2O5+ 3 293.1132 -0.67
319.2031 C6H31N4O10+ 4 319.2035 -1.05
329.1865 C5H27N7O9+ 4 329.1865 0.14
343.165 C19H23N2O4+ 4 343.1652 -0.61
347.1961 C19H27N2O4+ 4 347.1965 -1.37
384.2291 C24H32O4+ 5 384.2295 -1.07
PK$NUM_PEAK: 127
PK$PEAK: m/z int. rel.int.
74.0237 8456.8 5
77.0384 8354.8 5
79.0542 118026.3 81
81.0698 10434.8 7
82.0651 74246.8 50
84.0444 290769.1 199
86.0964 1048443.8 719
91.0542 480319.2 329
93.0699 200404.5 137
95.0491 77871.4 53
95.0855 60548.3 41
96.0809 19995.4 13
99.0917 68859.4 47
102.0548 46641.3 32
103.0542 350115.9 240
105.0448 20724.3 14
105.0699 379580.1 260
107.0492 25482.7 17
107.0855 1455047.2 999
108.0808 14807.7 10
109.0647 33008.8 22
110.0601 63360.9 43
112.0756 11947.6 8
113.0237 9188.2 6
113.0709 23950.9 16
115.0541 50506.4 34
117.0698 147066.9 100
119.0491 45838.8 31
119.0855 64027.2 43
121.0646 21135.9 14
121.0757 13679 9
121.1014 33741.7 23
122.0964 23847.8 16
123.0803 7421.4 5
123.0916 13848.7 9
124.0756 72683.3 49
124.1121 121770.5 83
127.0865 1230142.4 844
128.0707 41563.6 28
129.07 30653.8 21
130.0498 81252.8 55
131.0854 117954.1 80
132.0809 17721.9 12
133.1012 61490.9 42
135.0804 1250493.9 858
135.1167 1031574.4 708
136.0757 1176069.8 807
138.0549 287743.5 197
139.0866 14457.9 9
140.0705 24994.5 17
143.0855 81896.6 56
145.1012 86226.5 59
146.0601 41678.2 28
146.0964 61262.6 42
147.0804 10636.5 7
147.117 14120.8 9
149.071 57258.4 39
151.0862 15126.2 10
152.0708 25470.8 17
152.1068 8273.1 5
155.0814 731423.2 502
157.1016 21242.7 14
157.1336 107172.8 73
159.0803 25098.7 17
159.1165 49280.6 33
161.0961 85321.8 58
162.0914 64324.9 44
162.1275 55708.2 38
163.1117 611479.1 419
164.0704 18451.7 12
167.0815 345585.4 237
168.0656 32021.2 21
169.1005 31625.7 21
170.0811 9928.7 6
171.0805 27844.4 19
171.1167 39733.6 27
174.0912 11876.9 8
176.1073 37513.9 25
178.1228 8317.8 5
181.1336 41092.8 28
182.0811 21405.2 14
183.116 10066 6
185.1289 22777.5 15
187.1123 30748.1 21
188.1066 29771.6 20
188.1437 18940.2 13
190.1228 25112.3 17
190.159 8639.1 5
192.0656 19222 13
193.0985 29993.8 20
195.0769 249001.1 170
195.1162 69343.2 47
196.0608 63790.8 43
202.0863 32342.5 22
207.1154 16681.2 11
209.1304 120598 82
213.0873 965909.2 663
218.1544 107213.2 73
219.1133 94031.6 64
221.0927 16604 11
222.1609 17418.4 11
223.1085 25305.8 17
226.1592 119017.2 81
228.139 21780.3 14
237.1239 28906.6 19
237.1642 88178.4 60
239.0668 87116.4 59
239.1032 21183.7 14
243.1337 55038.6 37
246.1488 93774.4 64
247.1079 61508.3 42
247.148 14371.1 9
248.091 86781.1 59
258.1855 28057.5 19
259.1813 21935.3 15
265.1186 484496 332
266.1135 15846.2 10
268.1656 21853.2 15
269.1131 21835.3 14
275.1757 33006.8 22
282.1857 21186.7 14
293.113 46217.4 31
319.2031 17356.8 11
329.1865 21252 14
343.165 15132.7 10
347.1961 23126.4 15
384.2291 19744.9 13
//
