ACCESSION: MSBNK-HBM4EU-HB003270
RECORD_TITLE: Asterric acid; LC-ESI-ITFT; MS2; CE: 20%; 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 87

CH$NAME: Asterric acid
CH$NAME: 2-hydroxy-6-(4-hydroxy-2-methoxy-6-methoxycarbonylphenoxy)-4-methylbenzoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₇H₁₆O₈
CH$EXACT_MASS: 348.08452
CH$SMILES: CC1=CC(=C(C(=C1)OC2=C(C=C(C=C2OC)O)C(=O)OC)C(=O)O)O
CH$IUPAC: InChI=1S/C17H16O8/c1-8-4-11(19)14(16(20)21)12(5-8)25-15-10(17(22)24-3)6-9(18)7-13(15)23-2/h4-7,18-19H,1-3H3,(H,20,21)
CH$LINK: CAS 577-64-0
CH$LINK: PUBCHEM CID:3080568
CH$LINK: INCHIKEY XOKVHFNTYHPEHN-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2338324
CH$LINK: COMPTOX DTXSID60206405

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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal)
AC$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 17.901 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$FOCUSED_ION: BASE_PEAK 695.1631
MS$FOCUSED_ION: PRECURSOR_M/Z 347.0772
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 17597618.97949
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$SPLASH: splash10-0002-0906000000-73ee11831458ea60bb8b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  105.0348 C7H5O- 1 105.0346 1.63
  122.0376 C7H6O2- 1 122.0373 2.26
  149.0246 C8H5O3- 1 149.0244 0.96
  166.0272 C8H6O4- 1 166.0272 0.21
  167.0354 C8H7O4- 1 167.035 2.78
  271.0614 C15H11O5- 1 271.0612 0.57
  303.0875 C16H15O6- 1 303.0874 0.19
  315.0516 C16H11O7- 1 315.051 1.77
  329.0675 C17H13O7- 1 329.0667 2.36
  347.0774 C17H15O8- 1 347.0772 0.44
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  105.0348 127966.9 75
  122.0376 12987.8 7
  149.0246 1692786.9 999
  166.0272 35127.3 20
  167.0354 4576.7 2
  271.0614 46887.1 27
  303.0875 48889.6 28
  315.0516 9272.3 5
  329.0675 21736.5 12
  347.0774 1372875.1 810
//