ACCESSION: MSBNK-HBM4EU-HB003641
RECORD_TITLE: Fumigaclavine A; 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 53
CH$NAME: Fumigaclavine A
CH$NAME: Isofumigaclavine A
CH$NAME: (7,9-dimethyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-10-yl) acetate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C18H22N2O2
CH$EXACT_MASS: 298.1681
CH$SMILES: CC1CN(C2CC3=CNC4=CC=CC(=C34)C2C1OC(=O)C)C
CH$IUPAC: InChI=1S/C18H22N2O2/c1-10-9-20(3)15-7-12-8-19-14-6-4-5-13(16(12)14)17(15)18(10)22-11(2)21/h4-6,8,10,15,17-19H,7,9H2,1-3H3
CH$LINK: CAS
6879-59-0
CH$LINK: PUBCHEM
CID:12309935
CH$LINK: INCHIKEY
GJSSYQDXZLZOLR-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
28581575
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 8.566 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$FOCUSED_ION: BASE_PEAK 299.175
MS$FOCUSED_ION: PRECURSOR_M/Z 299.1754
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 35977347.03613
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: splash10-0002-0090000000-097846100a5eef5c202f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
154.0648 C11H8N+ 1 154.0651 -1.91
167.0724 C12H9N+ 1 167.073 -3
168.0803 C12H10N+ 1 168.0808 -2.62
182.0968 C13H12N+ 1 182.0964 1.95
183.0915 C12H11N2+ 1 183.0917 -0.86
193.0886 C14H11N+ 1 193.0886 0.04
194.0961 C14H12N+ 1 194.0964 -1.43
196.1116 C14H14N+ 1 196.1121 -2.32
197.1068 C13H13N2+ 1 197.1073 -2.81
198.1271 C14H16N+ 1 198.1277 -2.95
208.1117 C15H14N+ 1 208.1121 -1.82
239.1537 C16H19N2+ 1 239.1543 -2.2
299.1746 C18H23N2O2+ 1 299.1754 -2.55
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
154.0648 17202 2
167.0724 9277 1
168.0803 84431.6 9
182.0968 12632.4 1
183.0915 63772.3 7
193.0886 9968.2 1
194.0961 16427.7 1
196.1116 154044.6 18
197.1068 9649.2 1
198.1271 34068.4 4
208.1117 465520.8 55
239.1537 620990 73
299.1746 8448653 999
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