ACCESSION: MSBNK-HBM4EU-HB003461
RECORD_TITLE: Butyrolactone II; LC-ESI-ITFT; MS2; CE: 20%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal)
AC$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$SPLASH: splash10-0a4i-0098000000-ab06ddeffc80450372aa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  145.0291 C9H5O2- 1 145.0295 -2.92
  204.0422 C11H8O4- 1 204.0428 -3.14
  205.0498 C11H9O4- 1 205.0506 -4.2
  206.0155 C17H2- 1 206.0162 -3.22
  248.0327 C12H8O6- 1 248.0326 0.43
  249.0394 C12H9O6- 1 249.0405 -4.22
  283.0964 C17H15O4- 1 283.0976 -4.01
  295.0603 C17H11O5- 1 295.0612 -2.93
  311.0912 C18H15O5- 1 311.0925 -4.17
  355.0807 C19H15O7- 1 355.0823 -4.6
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  145.0291 3107.9 19
  204.0422 55208.4 342
  205.0498 78136.3 485
  206.0155 4886.7 30
  248.0327 5204.7 32
  249.0394 84109.2 522
  283.0964 18020.3 111
  295.0603 14311.6 88
  311.0912 78829.9 489
  355.0807 160882.8 999
//