ACCESSION: MSBNK-HBM4EU-HB003086
RECORD_TITLE: Alternariol; 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 43

CH$NAME: Alternariol
CH$NAME: 3,7,9-trihydroxy-1-methylbenzo[c]chromen-6-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₁₀O₅
CH$EXACT_MASS: 258.0528
CH$SMILES: CC1=CC(=CC2=C1C3=C(C(=CC(=C3)O)O)C(=O)O2)O
CH$IUPAC: InChI=1S/C14H10O5/c1-6-2-7(15)5-11-12(6)9-3-8(16)4-10(17)13(9)14(18)19-11/h2-5,15-17H,1H3
CH$LINK: CAS 641-38-3
CH$LINK: CHEBI 64983
CH$LINK: KEGG C16838
CH$LINK: PUBCHEM CID:5359485
CH$LINK: INCHIKEY CEBXXEKPIIDJHL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4514301
CH$LINK: COMPTOX DTXSID80214305

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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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 18.103 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$FOCUSED_ION: BASE_PEAK 515.0997
MS$FOCUSED_ION: PRECURSOR_M/Z 257.0455
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 6739274.339478
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$SPLASH: splash10-0a4i-0090000000-fa03650cb6e96e0534b6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
257.0454 C14H9O5- 1 257.0455 -0.52
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
257.0454 2314727.2 999
//