ACCESSION: MSBNK-HBM4EU-HB003839
RECORD_TITLE: Lateropyrone; LC-ESI-ITFT; MS2; CE: 30%; 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 107

CH$NAME: Lateropyrone
CH$NAME: methyl 5,9-dihydroxy-2-methyl-4,6-dioxopyrano[3,4-g]chromene-8-carboxylate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₁₀O₈
CH$EXACT_MASS: 318.0376
CH$SMILES: CC1=CC(=O)C2=C(O1)C=C3C(=C2O)C(=O)OC(=C3O)C(=O)OC
CH$IUPAC: InChI=1S/C15H10O8/c1-5-3-7(16)10-8(22-5)4-6-9(12(10)18)14(19)23-13(11(6)17)15(20)21-2/h3-4,17-18H,1-2H3
CH$LINK: CAS 93752-78-4
CH$LINK: PUBCHEM CID:54692970
CH$LINK: INCHIKEY JSQAILNRMPHAGO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 29272077
CH$LINK: COMPTOX DTXSID30239563

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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 17.533 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$FOCUSED_ION: BASE_PEAK 319.0453
MS$FOCUSED_ION: PRECURSOR_M/Z 319.0448
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 2393160.892578
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$SPLASH: splash10-000i-0092000000-4e4ea08e4ef450b222db
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  287.0189 C14H7O7+ 1 287.0186 0.85
  305.0286 C14H9O8+ 1 305.0292 -1.99
  319.0453 C15H11O8+ 1 319.0448 1.36
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  287.0189 391797.6 999
  305.0286 6547.7 16
  319.0453 87041.8 221
//