ACCESSION: MSBNK-HBM4EU-HB003462
RECORD_TITLE: Butyrolactone II; LC-ESI-ITFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$SPLASH: splash10-0002-0090000000-8bca125d370601d95010
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  145.0292 C9H5O2- 1 145.0295 -2.19
  189.0186 C10H5O4- 1 189.0193 -3.73
  190.0267 C10H6O4- 1 190.0272 -2.58
  204.0421 C11H8O4- 1 204.0428 -3.29
  205.0499 C11H9O4- 1 205.0506 -3.53
  206.0163 C17H2- 1 206.0162 0.33
  248.0323 C12H8O6- 1 248.0326 -1.23
  249.0397 C12H9O6- 1 249.0405 -3.18
  251.0707 C16H11O3- 1 251.0714 -2.75
  283.0967 C17H15O4- 1 283.0976 -3.26
  295.0606 C17H11O5- 1 295.0612 -2
  296.0677 C17H12O5- 1 296.069 -4.61
  355.0807 C19H15O7- 1 355.0823 -4.6
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  145.0292 6635.3 3
  189.0186 24602.8 12
  190.0267 2351.7 1
  204.0421 155452.6 81
  205.0499 105816.4 55
  206.0163 6161.5 3
  248.0323 6459.8 3
  249.0397 158066.7 83
  251.0707 14822.5 7
  283.0967 29611.3 15
  295.0606 17849.6 9
  296.0677 1902321.9 999
  355.0807 19267.1 10
//