ACCESSION: MSBNK-HBM4EU-HB003385
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$EXACT_MASS: 332.08960
CH$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 NEGATIVE
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 15.111 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$FOCUSED_ION: BASE_PEAK 663.1739
MS$FOCUSED_ION: PRECURSOR_M/Z 331.0823
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 25902506.92627
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$SPLASH: splash10-0002-0920000000-76d4282c6e512a3f86bf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  105.0347 C7H5O- 1 105.0346 1.49
  149.0246 C8H5O3- 1 149.0244 0.96
  166.0273 C8H6O4- 1 166.0272 0.94
  167.0349 C8H7O4- 1 167.035 -0.42
  181.0508 C9H9O4- 1 181.0506 1.08
  240.0431 C14H8O4- 1 240.0428 1.05
  255.0664 C15H11O4- 1 255.0663 0.5
  267.0304 C15H7O5- 1 267.0299 1.96
  299.0561 C16H11O6- 1 299.0561 -0.1
  301.0713 C16H13O6- 1 301.0718 -1.53
  331.0828 C17H15O7- 1 331.0823 1.29
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  105.0347 424462.4 117
  149.0246 3607834 999
  166.0273 45868.7 12
  167.0349 16180.3 4
  181.0508 1324143.5 366
  240.0431 60057.4 16
  255.0664 146443.6 40
  267.0304 22576.1 6
  299.0561 1399041.6 387
  301.0713 5937.3 1
  331.0828 8506.3 2
//