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MassBank Record: MSBNK-HBM4EU-HB003090

Alternariol monomethyl ether; LC-ESI-ITFT; MS2; CE: 50%; R=7500; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-HBM4EU-HB003090
RECORD_TITLE: Alternariol monomethyl ether; 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 44

CH$NAME: Alternariol monomethyl ether
CH$NAME: 3,7-dihydroxy-9-methoxy-1-methylbenzo[c]chromen-6-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H12O5
CH$EXACT_MASS: 272.0685
CH$SMILES: CC1=CC(=CC2=C1C3=C(C(=CC(=C3)OC)O)C(=O)O2)O
CH$IUPAC: InChI=1S/C15H12O5/c1-7-3-8(16)4-12-13(7)10-5-9(19-2)6-11(17)14(10)15(18)20-12/h3-6,16-17H,1-2H3
CH$LINK: CAS 26894-49-5
CH$LINK: CHEBI 141315
CH$LINK: PUBCHEM CID:5360741
CH$LINK: INCHIKEY LCSDQFNUYFTXMT-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4514573
CH$LINK: COMPTOX DTXSID30178004

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 22.238 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$FOCUSED_ION: BASE_PEAK 271.0613
MS$FOCUSED_ION: PRECURSOR_M/Z 271.0612
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 4778707.391846
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$SPLASH: splash10-00di-0090000000-0de50a3ceeee8905d0d1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  256.037 C14H8O5- 1 256.0377 -2.75
  271.0612 C15H11O5- 1 271.0612 -0.07
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  256.037 9574.8 6
  271.0612 1539810 999
//

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