ACCESSION: MSBNK-HBM4EU-HB003309
RECORD_TITLE: Gliotoxin; 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 94

CH$NAME: Gliotoxin
CH$NAME: Aspergillin
CH$NAME: 7-hydroxy-11-(hydroxymethyl)-15-methyl-12,13-dithia-9,15-diazatetracyclo[9.2.2.01,9.03,8]pentadeca-3,5-diene-10,14-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₃H₁₄N₂O₄S₂
CH$EXACT_MASS: 326.03950
CH$SMILES: CN1C(=O)C23CC4=CC=CC(C4N2C(=O)C1(SS3)CO)O
CH$IUPAC: InChI=1S/C13H14N2O4S2/c1-14-10(18)12-5-7-3-2-4-8(17)9(7)15(12)11(19)13(14,6-16)21-20-12/h2-4,8-9,16-17H,5-6H2,1H3
CH$LINK: CAS 67-99-2
CH$LINK: PUBCHEM CID:3477
CH$LINK: INCHIKEY FIVPIPIDMRVLAY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3358

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
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 15.226 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$FOCUSED_ION: BASE_PEAK 325.0323
MS$FOCUSED_ION: PRECURSOR_M/Z 325.0322
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 2269707.696289
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$SPLASH: splash10-00kf-0190000000-9b80730e0048400a9ca8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  116.0503 C8H6N- 1 116.0506 -2.04
  168.0456 C11H6NO- 2 168.0455 0.79
  173.0719 C10H9N2O- 1 173.072 -0.82
  199.0514 C11H7N2O2- 1 199.0513 0.46
  217.0618 C11H9N2O3- 1 217.0619 -0.13
  243.0775 C13H11N2O3- 1 243.0775 -0.02
  261.0878 C13H13N2O4- 1 261.0881 -1.19
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  116.0503 1962.2 31
  168.0456 3237.8 52
  173.0719 4732 76
  199.0514 6597.5 106
  217.0618 41345.4 670
  243.0775 61625.8 999
  261.0878 29267.3 474
//