ACCESSION: MSBNK-HBM4EU-HB003075
RECORD_TITLE: Rubrofusarin; LC-ESI-ITFT; MS2; CE: 15%; 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 40

CH$NAME: Rubrofusarin
CH$NAME: 5,6-dihydroxy-8-methoxy-2-methylbenzo[g]chromen-4-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₁₂O₅
CH$EXACT_MASS: 272.06847
CH$SMILES: CC1=CC(=O)C2=C(C3=C(C=C(C=C3C=C2O1)OC)O)O
CH$IUPAC: InChI=1S/C15H12O5/c1-7-3-10(16)14-12(20-7)5-8-4-9(19-2)6-11(17)13(8)15(14)18/h3-6,17-18H,1-2H3
CH$LINK: CAS 3567-00-8
CH$LINK: CHEBI 8908
CH$LINK: KEGG C09047
CH$LINK: PUBCHEM CID:72537
CH$LINK: INCHIKEY FPNKCZKRICBAKG-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 65436
CH$LINK: COMPTOX DTXSID90189171

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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$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 23.566 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$FOCUSED_ION: BASE_PEAK 565.113
MS$FOCUSED_ION: PRECURSOR_M/Z 271.0612
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 7738785.988281
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$SPLASH: splash10-00di-0090000000-cf4a85ad5af34e56e5dc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  256.0374 C14H8O5- 1 256.0377 -1.25
  271.0619 C15H11O5- 1 271.0612 2.48
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  256.0374 9697.4 3
  271.0619 3013579.2 999
//