ACCESSION: MSBNK-HBM4EU-HB003642
RECORD_TITLE: Fumigaclavine A; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$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 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$SPLASH: splash10-0002-0290000000-750ebda268f126f49e04
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  84.0805 C5H10N+ 1 84.0808 -3.81
  108.0804 C7H10N+ 1 108.0808 -3.43
  130.0648 C9H8N+ 1 130.0651 -2.34
  144.0803 C10H10N+ 1 144.0808 -3
  154.0648 C11H8N+ 1 154.0651 -1.91
  155.0728 C11H9N+ 1 155.073 -1.09
  156.0804 C11H10N+ 1 156.0808 -2.33
  156.1017 C8H14NO2+ 1 156.1019 -1.03
  167.0729 C12H9N+ 1 167.073 -0.26
  168.0805 C12H10N+ 1 168.0808 -1.53
  170.0831 C11H10N2+ 1 170.0838 -4.17
  170.0963 C12H12N+ 1 170.0964 -0.87
  172.0755 C11H10NO+ 1 172.0757 -1.25
  179.0852 C14H11+ 1 179.0855 -1.74
  180.08 C13H10N+ 1 180.0808 -4.16
  181.1006 C14H13+ 1 181.1012 -3.13
  182.0959 C13H12N+ 1 182.0964 -2.75
  183.0913 C12H11N2+ 1 183.0917 -2.03
  184.0993 C12H12N2+ 1 184.0995 -1.25
  186.0912 C12H12NO+ 1 186.0913 -0.84
  192.0803 C14H10N+ 1 192.0808 -2.44
  193.0884 C14H11N+ 1 193.0886 -0.91
  194.0961 C14H12N+ 1 194.0964 -1.67
  196.1117 C14H14N+ 1 196.1121 -1.77
  197.107 C13H13N2+ 1 197.1073 -1.49
  198.1274 C14H16N+ 1 198.1277 -1.72
  206.0966 C15H12N+ 1 206.0964 0.85
  207.1043 C15H13N+ 1 207.1043 0.25
  208.1117 C15H14N+ 1 208.1121 -1.89
  210.127 C15H16N+ 1 210.1277 -3.65
  224.1305 C15H16N2+ 1 224.1308 -1.38
  226.122 C15H16NO+ 1 226.1226 -2.87
  237.1391 C16H17N2+ 1 237.1386 1.82
  239.1537 C16H19N2+ 1 239.1543 -2.2
  299.1747 C18H23N2O2+ 1 299.1754 -2.45
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  84.0805 12591.3 3
  108.0804 7679.9 1
  130.0648 12358 3
  144.0803 27181.7 6
  154.0648 72909.7 18
  155.0728 7133.7 1
  156.0804 59305.8 15
  156.1017 21080 5
  167.0729 37295.9 9
  168.0805 317227.4 81
  170.0831 11063.7 2
  170.0963 8429.2 2
  172.0755 25126.2 6
  179.0852 18434.3 4
  180.08 11103.9 2
  181.1006 20031.3 5
  182.0959 60783 15
  183.0913 213159.6 54
  184.0993 36107.6 9
  186.0912 18017.5 4
  192.0803 19210.1 4
  193.0884 98625.7 25
  194.0961 26097 6
  196.1117 329438.6 84
  197.107 73140.5 18
  198.1274 165398.3 42
  206.0966 7602.1 1
  207.1043 7954.3 2
  208.1117 1180385.8 303
  210.127 78560.8 20
  224.1305 38018.3 9
  226.122 16217.6 4
  237.1391 11302.7 2
  239.1537 885483.1 227
  299.1747 3882567.8 999
//