ACCESSION: MSBNK-HBM4EU-HB003354
RECORD_TITLE: Lateropyrone; LC-ESI-ITFT; MS2; CE: 50%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$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$SPLASH: splash10-00kr-0094000000-918631be3bfc9f110761
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  173.0247 C10H5O3- 1 173.0244 1.63
  185.0247 C11H5O3- 1 185.0244 1.74
  201.02 C11H5O4- 1 201.0193 3.08
  214.0277 C12H6O4- 1 214.0272 2.47
  229.0148 C12H5O5- 1 229.0142 2.55
  241.0147 C13H5O5- 1 241.0142 1.98
  246.0167 C12H6O6- 1 246.017 -1.33
  257.0098 C13H5O6- 1 257.0092 2.43
  258.0174 C13H6O6- 1 258.017 1.56
  273.0409 C14H9O6- 1 273.0405 1.65
  274.013 C13H6O7- 1 274.0119 4.09
  285.0046 C14H5O7- 1 285.0041 1.69
  289.0359 C14H9O7- 1 289.0354 1.8
  317.0308 C15H9O8- 1 317.0303 1.71
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  173.0247 33959.4 9
  185.0247 13691 3
  201.02 32834.4 8
  214.0277 90759.3 24
  229.0148 127955.9 34
  241.0147 105612.1 28
  246.0167 18888.9 5
  257.0098 76065.5 20
  258.0174 721295.6 195
  273.0409 180253.4 48
  274.013 15406 4
  285.0046 3680132.5 999
  289.0359 29628.3 8
  317.0308 2600109 705
//