ACCESSION: MSBNK-HBM4EU-HB003936
RECORD_TITLE: Butyrolactone II; LC-ESI-ITFT; MS2; CE: 15%; 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 15 % (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$SPLASH: splash10-0002-0093000000-aac2c15110956f568a1e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
107.0495 C7H7O+ 1 107.0491 3.26
121.0286 C7H5O2+ 1 121.0284 1.25
131.0497 C9H7O+ 1 131.0491 4.04
159.0448 C10H7O2+ 1 159.0441 4.87
187.0387 C11H7O3+ 1 187.039 -1.4
203.0345 C11H7O4+ 1 203.0339 3.08
217.0504 C12H9O4+ 1 217.0495 3.85
219.028 C11H7O5+ 1 219.0288 -3.81
224.0838 C15H12O2+ 1 224.0832 2.69
231.0296 C12H7O5+ 1 231.0288 3.43
233.0963 C17H13O+ 1 233.0961 0.91
235.0759 C16H11O2+ 1 235.0754 2.26
251.0702 C16H11O3+ 1 251.0703 -0.19
251.1072 C17H15O2+ 1 251.1067 2.2
253.0863 C16H13O3+ 1 253.0859 1.58
263.0709 C17H11O3+ 1 263.0703 2.37
277.0869 C18H13O3+ 1 277.0859 3.38
279.0657 C17H11O4+ 1 279.0652 1.99
281.0818 C17H13O4+ 1 281.0808 3.42
289.0491 C18H9O4+ 1 289.0495 -1.34
295.0972 C18H15O4+ 1 295.0965 2.37
297.0765 C17H13O5+ 1 297.0757 2.51
307.0608 C18H11O5+ 1 307.0601 2.33
311.0924 C18H15O5+ 1 311.0914 3.12
325.0715 C18H13O6+ 1 325.0707 2.44
357.0978 C19H17O7+ 1 357.0969 2.69
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
107.0495 4431.6 9
121.0286 5035.4 10
131.0497 2479.9 5
159.0448 6243.4 12
187.0387 2909.4 5
203.0345 70981.6 145
217.0504 12956.5 26
219.028 2653.3 5
224.0838 3539.1 7
231.0296 8146.3 16
233.0963 3417.5 7
235.0759 9145.3 18
251.0702 58869.5 120
251.1072 10033.4 20
253.0863 9100.5 18
263.0709 94486.5 194
277.0869 7496.3 15
279.0657 85136.3 174
281.0818 10566.8 21
289.0491 4394.6 9
295.0972 30091.9 61
297.0765 486198.5 999
307.0608 13762.5 28
311.0924 21105.6 43
325.0715 99434.7 204
357.0978 216330.3 444
//
