ACCESSION: MSBNK-HBM4EU-HB003857
RECORD_TITLE: Sulochrin; 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 112

CH$NAME: Sulochrin
CH$NAME: methyl 2-(2,6-dihydroxy-4-methylbenzoyl)-5-hydroxy-3-methoxybenzoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₇H₁₆O₇
CH$EXACT_MASS: 332.0896
CH$SMILES: CC1=CC(=C(C(=C1)O)C(=O)C2=C(C=C(C=C2OC)O)C(=O)OC)O
CH$IUPAC: InChI=1S/C17H16O7/c1-8-4-11(19)15(12(20)5-8)16(21)14-10(17(22)24-3)6-9(18)7-13(14)23-2/h4-7,18-20H,1-3H3
CH$LINK: CAS 519-57-3
CH$LINK: CHEBI 16159
CH$LINK: KEGG C00495
CH$LINK: PUBCHEM CID:160505
CH$LINK: INCHIKEY YJRLSCDUYLRBIZ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 141044
CH$LINK: COMPTOX DTXSID80199860

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
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 15.120 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$FOCUSED_ION: BASE_PEAK 209.0449
MS$FOCUSED_ION: PRECURSOR_M/Z 333.0969
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 12161224.88794
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$SPLASH: splash10-0a4i-0390000000-7cc37c24440d705c8832
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0544 H9O3+ 1 57.0546 -3.43
  107.0491 C7H7O+ 1 107.0491 -0.59
  123.0442 C7H7O2+ 1 123.0441 1.29
  124.0522 C7H8O2+ 1 124.0519 2.66
  139.0757 C8H11O2+ 1 139.0754 2.35
  151.0391 C8H7O3+ 1 151.039 0.68
  169.0496 C8H9O4+ 1 169.0495 0.49
  179.0339 C9H7O4+ 1 179.0339 0.17
  181.0495 C9H9O4+ 1 181.0495 -0.23
  209.0446 C10H9O5+ 1 209.0444 0.57
  219.029 C11H7O5+ 1 219.0288 0.72
  237.0396 C11H9O6+ 1 237.0394 1.12
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  57.0544 4220 11
  107.0491 5317.7 14
  123.0442 9102.7 25
  124.0522 4860.6 13
  139.0757 3033 8
  151.0391 124922.3 348
  169.0496 27092.9 75
  179.0339 16930.5 47
  181.0495 16814.7 46
  209.0446 358352.6 999
  219.029 142037.1 395
  237.0396 5936.6 16
//