ACCESSION: MSBNK-HBM4EU-HB003648
RECORD_TITLE: Fumigaclavine C; LC-ESI-ITFT; MS2; CE: 50%; 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 50 % (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$SPLASH: splash10-014i-0195000000-90b1aaf7c00294ac00af
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.9974 C2HO2+ 1 56.9971 4.87
57.0787 H11NO2+ 1 57.0784 4.22
69.0696 C5H9+ 1 69.0699 -3.29
154.0657 C11H8N+ 1 154.0651 3.74
156.1017 C8H14NO2+ 1 156.1019 -1.23
167.0726 C12H9N+ 1 167.073 -2
168.0802 C12H10N+ 1 168.0808 -3.16
180.0805 C13H10N+ 1 180.0808 -1.7
182.0956 C13H12N+ 1 182.0964 -4.59
183.0913 C12H11N2+ 1 183.0917 -1.78
192.0804 C14H10N+ 1 192.0808 -2.2
194.096 C14H12N+ 1 194.0964 -2.06
195.104 C14H13N+ 1 195.1043 -1.48
196.1113 C14H14N+ 1 196.1121 -3.79
197.1193 C14H15N+ 1 197.1199 -3.06
198.1269 C14H16N+ 1 198.1277 -4.42
206.0962 C15H12N+ 1 206.0964 -1.22
207.104 C15H13N+ 1 207.1043 -1.22
208.1118 C15H14N+ 1 208.1121 -1.38
212.144 C15H18N+ 1 212.1434 2.83
218.0973 C16H12N+ 1 218.0964 4.09
221.1197 C16H15N+ 1 221.1199 -0.86
222.1273 C16H16N+ 1 222.1277 -1.96
223.1232 C15H15N2+ 1 223.123 0.8
224.1428 C16H18N+ 1 224.1434 -2.55
232.1122 C17H14N+ 1 232.1121 0.68
234.1276 C17H16N+ 1 234.1277 -0.67
235.1352 C17H17N+ 1 235.1356 -1.5
236.1429 C17H18N+ 1 236.1434 -1.87
237.1382 C16H17N2+ 1 237.1386 -1.97
238.146 C16H18N2+ 1 238.1464 -1.89
239.1537 C16H19N2+ 1 239.1543 -2.52
240.1376 C16H18NO+ 1 240.1383 -2.92
246.1267 C18H16N+ 1 246.1277 -4.2
248.1429 C18H18N+ 1 248.1434 -1.99
249.1504 C18H19N+ 1 249.1512 -3.07
250.1582 C18H20N+ 1 250.159 -3.23
251.1538 C17H19N2+ 1 251.1543 -2.04
252.1614 C17H20N2+ 1 252.1621 -2.93
261.1508 C19H19N+ 1 261.1512 -1.35
262.1583 C19H20N+ 1 262.159 -2.67
264.1742 C19H22N+ 1 264.1747 -1.82
265.1689 C18H21N2+ 1 265.1699 -3.81
269.166 C17H21N2O+ 1 269.1648 4.37
276.1743 C20H22N+ 1 276.1747 -1.4
277.1699 C19H21N2+ 1 277.1699 0.01
291.1848 C20H23N2+ 1 291.1856 -2.66
292.1928 C20H24N2+ 1 292.1934 -1.96
307.2165 C21H27N2+ 1 307.2169 -1.27
367.2375 C23H31N2O2+ 1 367.238 -1.33
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
56.9974 8163.5 3
57.0787 14981 6
69.0696 14391.2 6
154.0657 13293.1 5
156.1017 67599.5 29
167.0726 67172.2 29
168.0802 61409.2 27
180.0805 27811.4 12
182.0956 16125.8 7
183.0913 20164.2 8
192.0804 60795.7 26
194.096 159937 70
195.104 144687 64
196.1113 105525.8 46
197.1193 16140 7
198.1269 33868.9 14
206.0962 123648.3 54
207.104 305482.6 135
208.1118 209436.3 92
212.144 18448.8 8
218.0973 13611.7 6
221.1197 59921.3 26
222.1273 91253 40
223.1232 28589.8 12
224.1428 63521 28
232.1122 18601.3 8
234.1276 43302.4 19
235.1352 77295.5 34
236.1429 253110.1 111
237.1382 95252.5 42
238.146 712804.8 315
239.1537 92048.8 40
240.1376 19550.7 8
246.1267 39146 17
248.1429 92058.1 40
249.1504 46396.9 20
250.1582 69590.5 30
251.1538 84619.9 37
252.1614 19997.3 8
261.1508 280165.9 123
262.1583 60133.8 26
264.1742 573725.6 253
265.1689 101869.8 45
269.166 9772.8 4
276.1743 886569.3 392
277.1699 42936.1 18
291.1848 38216.9 16
292.1928 337613.3 149
307.2165 557026.1 246
367.2375 2257994 999
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