ACCESSION: MSBNK-HBM4EU-HB003940
RECORD_TITLE: Butyrolactone II; LC-ESI-ITFT; MS2; CE: 50%; 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 50 % (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$SPLASH: splash10-0fk9-0490000000-996cfd92f9d86e23214d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
107.0494 C7H7O+ 1 107.0491 2.41
121.0287 C7H5O2+ 1 121.0284 2.51
131.0495 C9H7O+ 1 131.0491 2.52
147.0446 C9H7O2+ 1 147.0441 3.87
159.0444 C10H7O2+ 1 159.0441 2.28
161.0599 C10H9O2+ 1 161.0597 1.24
163.0392 C9H7O3+ 1 163.039 1.22
175.0395 C10H7O3+ 1 175.039 2.79
185.0235 C11H5O3+ 1 185.0233 0.86
187.0396 C11H7O3+ 1 187.039 3.25
189.0555 C11H9O3+ 1 189.0546 4.78
191.0863 C15H11+ 1 191.0855 3.98
195.0811 C14H11O+ 1 195.0804 3.63
203.0343 C11H7O4+ 1 203.0339 2.1
207.0811 C15H11O+ 1 207.0804 3.37
218.0729 C16H10O+ 1 218.0726 1.46
219.0296 C11H7O5+ 1 219.0288 3.78
223.076 C15H11O2+ 1 223.0754 2.7
224.0837 C15H12O2+ 1 224.0832 2.15
225.0912 C15H13O2+ 1 225.091 1
233.0602 C16H9O2+ 1 233.0597 2.26
234.0677 C16H10O2+ 1 234.0675 0.83
235.0759 C16H11O2+ 1 235.0754 2.45
236.0832 C16H12O2+ 1 236.0832 0.06
245.0599 C17H9O2+ 1 245.0597 0.75
251.0709 C16H11O3+ 1 251.0703 2.66
252.0786 C16H12O3+ 1 252.0781 1.81
261.0556 C17H9O3+ 1 261.0546 3.77
263.0711 C17H11O3+ 1 263.0703 3.18
279.0661 C17H11O4+ 1 279.0652 3.2
289.0489 C18H9O4+ 1 289.0495 -2.18
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
107.0494 60239.6 318
121.0287 69713.7 368
131.0495 80613.7 425
147.0446 15818.8 83
159.0444 74033.8 390
161.0599 5278.7 27
163.0392 17628.1 93
175.0395 35640.8 188
185.0235 6672.5 35
187.0396 9066.3 47
189.0555 8240.1 43
191.0863 3734.5 19
195.0811 4866.2 25
203.0343 33806.9 178
207.0811 25635.5 135
218.0729 5927.9 31
219.0296 21081.4 111
223.076 189223.6 999
224.0837 50852 268
225.0912 16796.8 88
233.0602 7183.9 37
234.0677 8736.6 46
235.0759 80911 427
236.0832 9849 51
245.0599 2608.5 13
251.0709 139948.2 738
252.0786 43879.9 231
261.0556 2335.9 12
263.0711 30064 158
279.0661 31289.3 165
289.0489 5556 29
//
