ACCESSION: MSBNK-HBM4EU-HB003856
RECORD_TITLE: Sulochrin; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$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 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$SPLASH: splash10-0a4i-0390000000-c01aa60f2a2e1fd77758
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  107.0496 C7H7O+ 1 107.0491 4.47
  123.044 C7H7O2+ 1 123.0441 -0.2
  124.0514 C7H8O2+ 1 124.0519 -3.86
  139.0753 C8H11O2+ 1 139.0754 -0.4
  151.039 C8H7O3+ 1 151.039 0.17
  169.0496 C8H9O4+ 1 169.0495 0.31
  179.0346 C9H7O4+ 1 179.0339 4.09
  181.0494 C9H9O4+ 1 181.0495 -0.57
  183.0656 C9H11O4+ 1 183.0652 2.06
  209.0444 C10H9O5+ 1 209.0444 -0.09
  219.0289 C11H7O5+ 1 219.0288 0.23
  301.07 C16H13O6+ 1 301.0707 -2.22
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  107.0496 5448.7 10
  123.044 2050.6 4
  124.0514 3299.4 6
  139.0753 4655 9
  151.039 170515.1 341
  169.0496 37870.7 75
  179.0346 4619.2 9
  181.0494 3875.7 7
  183.0656 6989.6 14
  209.0444 498507.7 999
  219.0289 152396.4 305
  301.07 3234.9 6
//