ACCESSION: MSBNK-HBM4EU-HB003273
RECORD_TITLE: Asterric acid; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$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 17.901 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$SPLASH: splash10-006t-0931000000-7e0b657188141b68fee3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  105.0347 C7H5O- 1 105.0346 1.2
  122.0376 C7H6O2- 1 122.0373 2.01
  149.0246 C8H5O3- 1 149.0244 0.96
  166.0273 C8H6O4- 1 166.0272 0.67
  197.0456 C9H9O5- 1 197.0455 0.13
  201.0702 C16H9- 1 201.071 -3.86
  212.0477 C13H8O3- 1 212.0479 -0.8
  217.0867 C13H13O3- 1 217.087 -1.42
  229.0507 C13H9O4- 1 229.0506 0.31
  244.0749 C14H12O4- 1 244.0741 3.13
  256.0376 C14H8O5- 1 256.0377 -0.29
  261.0767 C14H13O5- 1 261.0768 -0.71
  270.0541 C15H10O5- 1 270.0534 2.86
  271.0613 C15H11O5- 1 271.0612 0.23
  285.0769 C16H13O5- 1 285.0768 0.24
  288.0633 C15H12O6- 1 288.0639 -2.2
  297.0404 C16H9O6- 1 297.0405 -0.19
  303.0874 C16H15O6- 1 303.0874 0.09
  314.0431 C16H10O7- 1 314.0432 -0.42
  315.0504 C16H11O7- 1 315.051 -2.01
  329.067 C17H13O7- 1 329.0667 0.88
  347.0773 C17H15O8- 1 347.0772 0.26
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  105.0347 174170.1 104
  122.0376 176629.7 106
  149.0246 1660179.8 999
  166.0273 306546.5 184
  197.0456 5578.7 3
  201.0702 2731.9 1
  212.0477 9999.6 6
  217.0867 3212.6 1
  229.0507 33551.7 20
  244.0749 2995.6 1
  256.0376 93905.4 56
  261.0767 11929.4 7
  270.0541 11226.8 6
  271.0613 708829.9 426
  285.0769 11698.5 7
  288.0633 7552.1 4
  297.0404 41057.6 24
  303.0874 102989.9 61
  314.0431 3602.1 2
  315.0504 9534.3 5
  329.067 67036.3 40
  347.0773 103927.9 62
//