ACCESSION: MSBNK-HBM4EU-HB003937
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$EXACT_MASS: 356.0896
CH$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 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$CHROMATOGRAPHY: RETENTION_TIME 15.733 min
AC$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$SPLASH: splash10-0002-0091000000-3eefca0b7c85d73c2d12
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
107.0496 C7H7O+ 1 107.0491 4.05
121.0288 C7H5O2+ 1 121.0284 3.14
131.0497 C9H7O+ 1 131.0491 3.92
159.0446 C10H7O2+ 1 159.0441 3.43
175.0396 C10H7O3+ 1 175.039 3.84
187.0383 C11H7O3+ 1 187.039 -3.76
203.0345 C11H7O4+ 1 203.0339 2.93
217.0503 C12H9O4+ 1 217.0495 3.64
219.0295 C11H7O5+ 1 219.0288 3.02
223.0754 C15H11O2+ 1 223.0754 0.38
224.0837 C15H12O2+ 1 224.0832 2.28
225.0921 C15H13O2+ 1 225.091 5
231.0294 C12H7O5+ 1 231.0288 2.51
233.0963 C17H13O+ 1 233.0961 0.98
235.0752 C16H11O2+ 1 235.0754 -0.79
251.0703 C16H11O3+ 1 251.0703 0.29
251.1065 C17H15O2+ 1 251.1067 -0.71
252.0793 C16H12O3+ 1 252.0781 4.9
253.0865 C16H13O3+ 1 253.0859 2.36
263.0709 C17H11O3+ 1 263.0703 2.37
277.0862 C18H13O3+ 1 277.0859 1.07
279.0657 C17H11O4+ 1 279.0652 1.77
281.0814 C17H13O4+ 1 281.0808 1.9
295.0979 C18H15O4+ 1 295.0965 4.86
297.0763 C17H13O5+ 1 297.0757 1.9
307.0611 C18H11O5+ 1 307.0601 3.22
311.0922 C18H15O5+ 1 311.0914 2.43
325.0715 C18H13O6+ 1 325.0707 2.44
357.0979 C19H17O7+ 1 357.0969 2.86
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
107.0496 8858.9 15
121.0288 12534.8 21
131.0497 3274.3 5
159.0446 19148.4 32
175.0396 5072.6 8
187.0383 7300.4 12
203.0345 118813.1 202
217.0503 19309 32
219.0295 4102.7 6
223.0754 4304.8 7
224.0837 13127.3 22
225.0921 3325.8 5
231.0294 11930 20
233.0963 3404.3 5
235.0752 17099.6 29
251.0703 120072.6 204
251.1065 16073.4 27
252.0793 9515.8 16
253.0865 17257.2 29
263.0709 104290.1 177
277.0862 10003.6 17
279.0657 132203.9 225
281.0814 13730.2 23
295.0979 10996 18
297.0763 586046.1 999
307.0611 19496 33
311.0922 32846.8 55
325.0715 47583.7 81
357.0979 52518.4 89
//
