ACCESSION: MSBNK-HBM4EU-HB003463
RECORD_TITLE: Butyrolactone II; 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 138

CH$NAME: Butyrolactone II
CH$NAME: methyl 4-hydroxy-3-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-5-oxofuran-2-carboxylate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₉H₁₆O₇
CH$EXACT_MASS: 356.08960
CH$SMILES: COC(=O)C1(C(=C(C(=O)O1)O)C2=CC=C(C=C2)O)CC3=CC=C(C=C3)O
CH$IUPAC: InChI=1S/C19H16O7/c1-25-18(24)19(10-11-2-6-13(20)7-3-11)15(16(22)17(23)26-19)12-4-8-14(21)9-5-12/h2-9,20-22H,10H2,1H3
CH$LINK: CAS 87414-44-6
CH$LINK: PUBCHEM CID:16745402
CH$LINK: INCHIKEY AEKPZNDJHWFONI-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 20576636

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 15.759 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$FOCUSED_ION: BASE_PEAK 711.1693
MS$FOCUSED_ION: PRECURSOR_M/Z 355.0823
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 18730409.33447
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$SPLASH: splash10-0002-0090000000-7a5abd72f34817076339
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  145.0291 C9H5O2- 1 145.0295 -3.03
  189.0188 C10H5O4- 1 189.0193 -2.93
  204.0421 C11H8O4- 1 204.0428 -3.59
  205.05 C11H9O4- 1 205.0506 -3.08
  206.0164 C17H2- 1 206.0162 1.15
  223.077 C15H11O2- 1 223.0765 2.33
  249.0397 C12H9O6- 1 249.0405 -2.93
  251.0705 C16H11O3- 1 251.0714 -3.48
  279.0654 C17H11O4- 1 279.0663 -3.15
  283.0969 C17H15O4- 1 283.0976 -2.51
  295.0607 C17H11O5- 1 295.0612 -1.58
  296.0677 C17H12O5- 1 296.069 -4.51
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  145.0291 5469.6 3
  189.0188 34617.9 20
  204.0421 189064.7 113
  205.05 74176.5 44
  206.0164 8698.9 5
  223.077 6166.9 3
  249.0397 158070.9 94
  251.0705 37312.2 22
  279.0654 3423.7 2
  283.0969 29108.1 17
  295.0607 14947.8 8
  296.0677 1664425.1 999
//