ACCESSION: MSBNK-HBM4EU-HB003353
RECORD_TITLE: Lateropyrone; LC-ESI-ITFT; MS2; CE: 40%; 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$EXACT_MASS: 318.03757
CH$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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$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 17.656 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$FOCUSED_ION: BASE_PEAK 317.0313
MS$FOCUSED_ION: PRECURSOR_M/Z 317.0303
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 24883713.17725
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$SPLASH: splash10-014i-0049000000-c5678f250de0c88c130d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  173.025 C10H5O3- 1 173.0244 3.39
  201.0203 C11H5O4- 1 201.0193 4.67
  229.015 C12H5O5- 1 229.0142 3.28
  241.0143 C13H5O5- 1 241.0142 0.33
  246.0174 C12H6O6- 1 246.017 1.59
  257.0099 C13H5O6- 1 257.0092 2.79
  258.0176 C13H6O6- 1 258.017 2.27
  273.0413 C14H9O6- 1 273.0405 3.1
  285.0047 C14H5O7- 1 285.0041 2.23
  289.036 C14H9O7- 1 289.0354 2.33
  317.031 C15H9O8- 1 317.0303 2.39
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  173.025 5996.6 1
  201.0203 8727.7 1
  229.015 34710.9 6
  241.0143 21119.5 4
  246.0174 9200.7 1
  257.0099 27046.7 5
  258.0176 353438 70
  273.0413 153123.2 30
  285.0047 1923057.5 382
  289.036 11159.3 2
  317.031 5024294 999
//