ACCESSION: MSBNK-HBM4EU-HB003647
RECORD_TITLE: Fumigaclavine C; LC-ESI-ITFT; MS2; CE: 40%; 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 40 % (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$SPLASH: splash10-014i-0029000000-469552fcd0f32173f7d2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0908 CH13O2+ 1 57.091 -3.31
156.1024 C8H14NO2+ 1 156.1019 3.17
167.0725 C12H9N+ 1 167.073 -2.82
192.0802 C14H10N+ 1 192.0808 -3.08
194.096 C14H12N+ 1 194.0964 -2.14
195.1036 C14H13N+ 1 195.1043 -3.2
196.1114 C14H14N+ 1 196.1121 -3.4
198.127 C14H16N+ 1 198.1277 -3.65
206.0964 C15H12N+ 1 206.0964 0.11
207.1041 C15H13N+ 1 207.1043 -0.86
208.1118 C15H14N+ 1 208.1121 -1.16
222.1269 C16H16N+ 1 222.1277 -3.67
235.1344 C17H17N+ 1 235.1356 -4.75
236.1429 C17H18N+ 1 236.1434 -1.81
237.1389 C16H17N2+ 1 237.1386 1.12
238.1461 C16H18N2+ 1 238.1464 -1.32
239.1534 C16H19N2+ 1 239.1543 -3.54
250.1592 C18H20N+ 1 250.159 0.86
251.1542 C17H19N2+ 1 251.1543 -0.27
261.1509 C19H19N+ 1 261.1512 -1.23
262.1578 C19H20N+ 1 262.159 -4.53
264.1741 C19H22N+ 1 264.1747 -2.05
265.17 C18H21N2+ 1 265.1699 0.22
276.1743 C20H22N+ 1 276.1747 -1.4
292.1925 C20H24N2+ 1 292.1934 -3.11
307.2165 C21H27N2+ 1 307.2169 -1.27
367.2375 C23H31N2O2+ 1 367.238 -1.41
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
57.0908 12218.5 1
156.1024 23864 3
167.0725 13655.3 1
192.0802 17770.9 2
194.096 79863.2 10
195.1036 53400.1 6
196.1114 52273.3 6
198.127 18278.8 2
206.0964 32050.3 4
207.1041 96041.6 12
208.1118 103903 13
222.1269 23147.8 2
235.1344 19329.1 2
236.1429 108323.6 13
237.1389 32270 4
238.1461 332842.5 42
239.1534 41553.3 5
250.1592 36066.1 4
251.1542 29377.3 3
261.1509 52074.5 6
262.1578 40099.3 5
264.1741 540802.6 69
265.17 30132 3
276.1743 506492 65
292.1925 131520.2 16
307.2165 684711.4 87
367.2375 7775808 999
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