ACCESSION: MSBNK-HBM4EU-HB003272
RECORD_TITLE: Asterric acid; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$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 17.901 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$SPLASH: splash10-0002-0921000000-df056a0fccad257af78b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  105.0348 C7H5O- 1 105.0346 1.85
  122.0376 C7H6O2- 1 122.0373 2.58
  149.0246 C8H5O3- 1 149.0244 1.27
  166.0273 C8H6O4- 1 166.0272 0.94
  167.0349 C8H7O4- 1 167.035 -0.24
  197.0461 C9H9O5- 1 197.0455 2.77
  227.0721 C14H11O3- 1 227.0714 3.28
  229.051 C13H9O4- 1 229.0506 1.44
  256.0376 C14H8O5- 1 256.0377 -0.29
  271.0614 C15H11O5- 1 271.0612 0.68
  285.0772 C16H13O5- 1 285.0768 1.2
  288.0633 C15H12O6- 1 288.0639 -2.2
  297.0405 C16H9O6- 1 297.0405 0.22
  303.0877 C16H15O6- 1 303.0874 0.8
  315.0516 C16H11O7- 1 315.051 1.67
  329.0671 C17H13O7- 1 329.0667 1.25
  347.0776 C17H15O8- 1 347.0772 1.05
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  105.0348 194538.7 94
  122.0376 123671.4 59
  149.0246 2063072.9 999
  166.0273 262533.4 127
  167.0349 7635.1 3
  197.0461 5199.1 2
  227.0721 4152.4 2
  229.051 12333.7 5
  256.0376 16901.8 8
  271.0614 534436.2 258
  285.0772 3792.9 1
  288.0633 4340.9 2
  297.0405 23659.5 11
  303.0877 142860.8 69
  315.0516 20013.7 9
  329.0671 84418.6 40
  347.0776 248788.9 120
//