ACCESSION: MSBNK-HBM4EU-HB003465
RECORD_TITLE: Butyrolactone II; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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 15.759 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$SPLASH: splash10-0f6t-0290000000-e4a2d7fa9f1466d83dad
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  145.0292 C9H5O2- 1 145.0295 -2.4
  189.0187 C10H5O4- 1 189.0193 -3.41
  190.0271 C10H6O4- 1 190.0272 -0.49
  203.0346 C11H7O4- 1 203.035 -2.07
  204.042 C11H8O4- 1 204.0428 -3.97
  205.0135 C10H5O5- 1 205.0142 -3.57
  205.0499 C11H9O4- 1 205.0506 -3.75
  206.0167 C17H2- 1 206.0162 2.41
  223.0754 C15H11O2- 1 223.0765 -4.58
  249.0395 C12H9O6- 1 249.0405 -3.79
  251.0703 C16H11O3- 1 251.0714 -4.45
  279.0651 C17H11O4- 1 279.0663 -4.25
  283.0964 C17H15O4- 1 283.0976 -4.01
  295.0605 C17H11O5- 1 295.0612 -2.41
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  145.0292 55297.5 372
  189.0187 60811.7 410
  190.0271 4058.4 27
  203.0346 19327.1 130
  204.042 146276.8 986
  205.0135 15992.5 107
  205.0499 42787.7 288
  206.0167 10664.1 71
  223.0754 34290.2 231
  249.0395 148114.8 999
  251.0703 61592.1 415
  279.0651 3342 22
  283.0964 7590.3 51
  295.0605 24766.6 167
//