ACCESSION: MSBNK-HBM4EU-HB003590
RECORD_TITLE: Rubrofusarin; 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 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$EXACT_MASS: 272.0685
CH$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 POSITIVE
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 24.130 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$FOCUSED_ION: BASE_PEAK 273.0759
MS$FOCUSED_ION: PRECURSOR_M/Z 273.0757
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 27048183.06055
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$SPLASH: splash10-00di-0090000000-5aac9dc61eaa82410ffe
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  185.0595 C12H9O2+ 1 185.0597 -0.92
  199.0752 C13H11O2+ 1 199.0754 -0.56
  207.0649 C11H11O4+ 1 207.0652 -1.5
  213.0545 C13H9O3+ 1 213.0546 -0.67
  216.0411 C12H8O4+ 1 216.0417 -2.62
  225.0544 C14H9O3+ 1 225.0546 -0.79
  227.0702 C14H11O3+ 1 227.0703 -0.38
  230.0572 C13H10O4+ 1 230.0574 -0.78
  231.0651 C13H11O4+ 1 231.0652 -0.5
  240.0416 C14H8O4+ 1 240.0417 -0.66
  241.0491 C14H9O4+ 1 241.0495 -1.66
  242.057 C14H10O4+ 1 242.0574 -1.59
  255.0649 C15H11O4+ 1 255.0652 -1.19
  258.0519 C14H10O5+ 1 258.0523 -1.65
  273.0754 C15H13O5+ 1 273.0757 -1.24
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  185.0595 30656.7 11
  199.0752 37938.3 13
  207.0649 9838.1 3
  213.0545 15028.7 5
  216.0411 9946.2 3
  225.0544 120268.1 43
  227.0702 436610.3 157
  230.0572 1294796.5 465
  231.0651 7790.1 2
  240.0416 76612.4 27
  241.0491 8272.9 2
  242.057 13384.8 4
  255.0649 294293.1 105
  258.0519 718835.1 258
  273.0754 2776863.5 999
//