ACCESSION: MSBNK-HBM4EU-HB003355
RECORD_TITLE: Lateropyrone; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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 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$SPLASH: splash10-000i-0091000000-8fa49d45e3d37eb5d348
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  173.0249 C10H5O3- 1 173.0244 2.51
  185.0249 C11H5O3- 1 185.0244 2.64
  201.0199 C11H5O4- 1 201.0193 2.92
  214.0277 C12H6O4- 1 214.0272 2.76
  229.0148 C12H5O5- 1 229.0142 2.35
  230.0222 C12H6O5- 1 230.0221 0.72
  241.0148 C13H5O5- 1 241.0142 2.1
  246.0175 C12H6O6- 1 246.017 2.14
  257.0098 C13H5O6- 1 257.0092 2.67
  258.0174 C13H6O6- 1 258.017 1.79
  273.0411 C14H9O6- 1 273.0405 2.43
  285.0046 C14H5O7- 1 285.0041 1.91
  289.0359 C14H9O7- 1 289.0354 1.8
  317.0309 C15H9O8- 1 317.0303 2
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  173.0249 207404.2 49
  185.0249 79588.1 19
  201.0199 151809.6 36
  214.0277 254245 61
  229.0148 390897.8 94
  230.0222 9281.4 2
  241.0148 339927.4 81
  246.0175 45197.6 10
  257.0098 162040.8 38
  258.0174 944533 227
  273.0411 115555.7 27
  285.0046 4151086.2 999
  289.0359 39953.4 9
  317.0309 943509 227
//