ACCESSION: MSBNK-HBM4EU-HB003941
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$EXACT_MASS: 356.0896
CH$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 POSITIVE
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 15.733 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$FOCUSED_ION: BASE_PEAK 357.0985
MS$FOCUSED_ION: PRECURSOR_M/Z 357.0969
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 8753816.033447
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$SPLASH: splash10-00di-0790000000-db79f583e8a8cae9c00f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  107.0494 C7H7O+ 1 107.0491 2.26
  121.0287 C7H5O2+ 1 121.0284 2.07
  131.0495 C9H7O+ 1 131.0491 2.41
  147.0444 C9H7O2+ 1 147.0441 2.42
  159.0444 C10H7O2+ 1 159.0441 1.89
  161.0592 C10H9O2+ 1 161.0597 -2.93
  175.0394 C10H7O3+ 1 175.039 2.44
  185.024 C11H5O3+ 1 185.0233 3.58
  187.0394 C11H7O3+ 1 187.039 2.11
  189.0549 C11H9O3+ 1 189.0546 1.39
  191.0864 C15H11+ 1 191.0855 4.7
  195.0804 C14H11O+ 1 195.0804 -0.28
  203.0345 C11H7O4+ 1 203.0339 2.86
  207.0809 C15H11O+ 1 207.0804 2.41
  218.0728 C16H10O+ 1 218.0726 0.9
  219.0293 C11H7O5+ 1 219.0288 2.46
  219.0806 C16H11O+ 1 219.0804 0.83
  223.0759 C15H11O2+ 1 223.0754 2.63
  224.0836 C15H12O2+ 1 224.0832 2.08
  233.0597 C16H9O2+ 1 233.0597 -0.1
  234.0683 C16H10O2+ 1 234.0675 3.17
  235.0759 C16H11O2+ 1 235.0754 2.39
  236.0839 C16H12O2+ 1 236.0832 3.1
  245.0599 C17H9O2+ 1 245.0597 0.88
  251.0709 C16H11O3+ 1 251.0703 2.54
  252.0786 C16H12O3+ 1 252.0781 2.12
  263.0703 C17H11O3+ 1 263.0703 0.28
  279.0658 C17H11O4+ 1 279.0652 2.1
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  107.0494 67194.2 357
  121.0287 70798.9 376
  131.0495 106941.2 569
  147.0444 18445.9 98
  159.0444 46831.8 249
  161.0592 4457 23
  175.0394 29591 157
  185.024 6974 37
  187.0394 4875.1 25
  189.0549 4912.8 26
  191.0864 3641.8 19
  195.0804 8177 43
  203.0345 7834 41
  207.0809 29774 158
  218.0728 12373.2 65
  219.0293 6943.7 36
  219.0806 2959.8 15
  223.0759 187699.8 999
  224.0836 33925 180
  233.0597 8892.7 47
  234.0683 12937.2 68
  235.0759 42244 224
  236.0839 7803.6 41
  245.0599 2588.4 13
  251.0709 40316.8 214
  252.0786 38973.5 207
  263.0703 7381 39
  279.0658 8920.4 47
//