ACCESSION: MSBNK-HBM4EU-HB003649
RECORD_TITLE: Fumigaclavine C; LC-ESI-ITFT; MS2; CE: 60%; R=7500; [M+H]+
DATE: 2021.10.11
AUTHORS: Laurent Debrauwer, Emilien L. Jamin, Research Centre in Food Toxicology (TOXALIM), INRAE, MetaboHUB-Metatoul platform, Toulouse, France
LICENSE: CC0
COPYRIGHT: Copyright (c) 2021 by Research Centre in Food Toxicology (TOXALIM), INRAE, MetaboHUB-Metatoul platform, Toulouse, France
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 54
CH$NAME: Fumigaclavine C
CH$NAME: CID 75144606
CH$NAME: [7,9-dimethyl-5-(2-methylbut-3-en-2-yl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-10-yl] acetate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C23H30N2O2
CH$EXACT_MASS: 366.2307
CH$SMILES: CC1CN(C2CC3=C(NC4=CC=CC(=C34)C2C1OC(=O)C)C(C)(C)C=C)C
CH$IUPAC: InChI=1S/C23H30N2O2/c1-7-23(4,5)22-16-11-18-20(15-9-8-10-17(24-22)19(15)16)21(27-14(3)26)13(2)12-25(18)6/h7-10,13,18,20-21,24H,1,11-12H2,2-6H3
CH$LINK: CAS
62867-47-4
CH$LINK: PUBCHEM
CID:75144606
CH$LINK: INCHIKEY
OSICWVVWEXKSBD-UHFFFAOYSA-N
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$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 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME Hypersil GOLD C18 1.9 um 100 x 2.1 mm Thermo Fisher Scientific
AC$CHROMATOGRAPHY: FLOW_GRADIENT 100/0 at 0 min, 0/100 at 30 min, 0/100 at 35 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.208 min
AC$CHROMATOGRAPHY: SOLVENT A water with 5% methanol and 0.1% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% acetic acid
MS$FOCUSED_ION: BASE_PEAK 367.2377
MS$FOCUSED_ION: PRECURSOR_M/Z 367.238
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 49259323.36621
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.2.0
PK$SPLASH: splash10-0bvr-0290000000-e28ce3b84d14d4b63b36
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.9969 C2HO2+ 1 56.9971 -3.83
69.0697 C5H9+ 1 69.0699 -2.74
154.0648 C11H8N+ 1 154.0651 -2.11
156.1017 C8H14NO2+ 1 156.1019 -1.33
167.0727 C12H9N+ 1 167.073 -1.27
168.0809 C12H10N+ 1 168.0808 0.74
180.0805 C13H10N+ 1 180.0808 -1.62
182.0962 C13H12N+ 1 182.0964 -1.24
183.0913 C12H11N2+ 1 183.0917 -1.78
192.0804 C14H10N+ 1 192.0808 -1.81
194.096 C14H12N+ 1 194.0964 -2.22
195.1038 C14H13N+ 1 195.1043 -2.19
197.1196 C14H15N+ 1 197.1199 -1.35
198.1275 C14H16N+ 1 198.1277 -0.95
206.0964 C15H12N+ 1 206.0964 -0.03
207.104 C15H13N+ 1 207.1043 -1.22
208.1117 C15H14N+ 1 208.1121 -1.82
212.1433 C15H18N+ 1 212.1434 -0.41
218.0962 C16H12N+ 1 218.0964 -0.88
221.1193 C16H15N+ 1 221.1199 -2.86
222.1274 C16H16N+ 1 222.1277 -1.61
223.123 C15H15N2+ 1 223.123 0.26
224.1425 C16H18N+ 1 224.1434 -3.7
232.1119 C17H14N+ 1 232.1121 -0.89
234.1273 C17H16N+ 1 234.1277 -1.71
235.1349 C17H17N+ 1 235.1356 -2.93
236.1427 C17H18N+ 1 236.1434 -2.97
237.1383 C16H17N2+ 1 237.1386 -1.33
238.1461 C16H18N2+ 1 238.1464 -1.64
239.1534 C16H19N2+ 1 239.1543 -3.73
240.1378 C16H18NO+ 1 240.1383 -2.16
246.1275 C18H16N+ 1 246.1277 -1.03
248.1427 C18H18N+ 1 248.1434 -2.85
249.1508 C18H19N+ 1 249.1512 -1.78
251.1534 C17H19N2+ 1 251.1543 -3.31
252.1625 C17H20N2+ 1 252.1621 1.61
261.1507 C19H19N+ 1 261.1512 -2.05
262.1594 C19H20N+ 1 262.159 1.52
264.1743 C19H22N+ 1 264.1747 -1.48
265.1697 C18H21N2+ 1 265.1699 -0.82
276.1744 C20H22N+ 1 276.1747 -1.18
277.1692 C19H21N2+ 1 277.1699 -2.64
291.1848 C20H23N2+ 1 291.1856 -2.77
292.1928 C20H24N2+ 1 292.1934 -2.17
307.2166 C21H27N2+ 1 307.2169 -0.78
367.2376 C23H31N2O2+ 1 367.238 -0.99
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
56.9969 9680.9 19
69.0697 19678.8 40
154.0648 31225.6 63
156.1017 55115.9 112
167.0727 108914.5 222
168.0809 83069.9 169
180.0805 95122 194
182.0962 20668.5 42
183.0913 24691.1 50
192.0804 138777.5 283
194.096 167950.5 343
195.1038 156068.8 318
197.1196 35504.8 72
198.1275 44457.8 90
206.0964 184277.1 376
207.104 320998.5 655
208.1117 206500.8 422
212.1433 13893.8 28
218.0962 33085.1 67
221.1193 124553.4 254
222.1274 118425.1 242
223.123 73841.9 150
224.1425 44181.7 90
232.1119 57304.1 117
234.1273 88657.7 181
235.1349 117459.5 240
236.1427 172234.1 351
237.1383 163716.8 334
238.1461 450158.1 919
239.1534 57551 117
240.1378 14743.5 30
246.1275 154592.6 315
248.1427 132631.3 271
249.1508 71890.6 146
251.1534 57153.9 116
252.1625 18865.3 38
261.1507 370198.4 756
262.1594 36675.2 74
264.1743 227744.5 465
265.1697 63208.9 129
276.1744 488846.3 999
277.1692 77866.4 159
291.1848 75380.7 154
292.1928 214389.9 438
307.2166 139422.7 284
367.2376 249899.9 510
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