ACCESSION: MSBNK-HBM4EU-HB003643
RECORD_TITLE: Fumigaclavine A; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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 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$SPLASH: splash10-052b-0790000000-af06af5bb90a6b116db3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  72.0808 C4H10N+ 1 72.0808 0.74
  84.0805 C5H10N+ 1 84.0808 -3.63
  108.0809 C7H10N+ 1 108.0808 1.58
  130.0648 C9H8N+ 1 130.0651 -2.22
  144.0807 C10H10N+ 1 144.0808 -0.25
  154.0649 C11H8N+ 1 154.0651 -1.31
  155.0728 C11H9N+ 1 155.073 -0.99
  156.0806 C11H10N+ 1 156.0808 -1.35
  156.1018 C8H14NO2+ 1 156.1019 -0.74
  167.0728 C12H9N+ 1 167.073 -0.9
  168.0806 C12H10N+ 1 168.0808 -1.17
  170.0833 C11H10N2+ 1 170.0838 -3.19
  170.0963 C12H12N+ 1 170.0964 -0.96
  172.0755 C11H10NO+ 1 172.0757 -1.16
  179.0854 C14H11+ 1 179.0855 -0.55
  180.0809 C13H10N+ 1 180.0808 0.84
  181.1004 C14H13+ 1 181.1012 -4.39
  182.096 C13H12N+ 1 182.0964 -2.16
  183.0914 C12H11N2+ 1 183.0917 -1.7
  184.0759 C12H10NO+ 1 184.0757 1.1
  184.0996 C12H12N2+ 1 184.0995 0.74
  186.0913 C12H12NO+ 1 186.0913 -0.35
  192.0806 C14H10N+ 1 192.0808 -0.85
  193.0885 C14H11N+ 1 193.0886 -0.75
  194.096 C14H12N+ 1 194.0964 -1.98
  196.1117 C14H14N+ 1 196.1121 -2.16
  197.1071 C13H13N2+ 1 197.1073 -1.03
  198.1274 C14H16N+ 1 198.1277 -1.8
  206.0963 C15H12N+ 1 206.0964 -0.55
  207.1037 C15H13N+ 1 207.1043 -2.55
  208.1118 C15H14N+ 1 208.1121 -1.52
  210.1269 C15H16N+ 1 210.1277 -4.01
  224.1306 C15H16N2+ 1 224.1308 -0.9
  226.1221 C15H16NO+ 1 226.1226 -2.54
  237.138 C16H17N2+ 1 237.1386 -2.49
  239.1539 C16H19N2+ 1 239.1543 -1.75
  299.1748 C18H23N2O2+ 1 299.1754 -2.14
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  72.0808 14997.8 9
  84.0805 24030.8 15
  108.0809 8824.2 5
  130.0648 32235.2 20
  144.0807 63524 40
  154.0649 181886.2 115
  155.0728 35845.2 22
  156.0806 118286.9 75
  156.1018 35261.3 22
  167.0728 136308.6 86
  168.0806 556963.6 354
  170.0833 25278.4 16
  170.0963 36326.6 23
  172.0755 32331 20
  179.0854 53616.7 34
  180.0809 32883.1 20
  181.1004 70489.8 44
  182.096 123372 78
  183.0914 290612.5 185
  184.0759 11686.7 7
  184.0996 63050.1 40
  186.0913 28305.9 18
  192.0806 91870 58
  193.0885 344607.3 219
  194.096 26257.2 16
  196.1117 339589.9 216
  197.1071 134407.9 85
  198.1274 272913.3 173
  206.0963 27304.8 17
  207.1037 31446.5 20
  208.1118 1568657.4 999
  210.1269 111826.3 71
  224.1306 77277.1 49
  226.1221 14367.1 9
  237.138 17789.7 11
  239.1539 603707.8 384
  299.1748 1148014.9 731
//