ACCESSION: MSBNK-HBM4EU-HB003939
RECORD_TITLE: Butyrolactone II; LC-ESI-ITFT; MS2; CE: 40%; 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 40 % (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$SPLASH: splash10-0udi-0290000000-34019054ae75b33c12b5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
107.0494 C7H7O+ 1 107.0491 2.62
121.0287 C7H5O2+ 1 121.0284 2.7
131.0496 C9H7O+ 1 131.0491 3.22
147.0446 C9H7O2+ 1 147.0441 3.76
159.0446 C10H7O2+ 1 159.0441 3.14
163.0396 C9H7O3+ 1 163.039 3.94
175.0394 C10H7O3+ 1 175.039 2.62
187.0398 C11H7O3+ 1 187.039 4.56
189.0551 C11H9O3+ 1 189.0546 2.52
203.0346 C11H7O4+ 1 203.0339 3.76
207.0808 C15H11O+ 1 207.0804 1.75
219.0297 C11H7O5+ 1 219.0288 4.13
219.081 C16H11O+ 1 219.0804 2.43
223.0762 C15H11O2+ 1 223.0754 3.59
224.0837 C15H12O2+ 1 224.0832 2.49
225.0913 C15H13O2+ 1 225.091 1.2
231.0296 C12H7O5+ 1 231.0288 3.57
235.0761 C16H11O2+ 1 235.0754 3.23
236.0831 C16H12O2+ 1 236.0832 -0.52
251.0709 C16H11O3+ 1 251.0703 2.54
252.079 C16H12O3+ 1 252.0781 3.51
253.0867 C16H13O3+ 1 253.0859 3.08
261.0558 C17H9O3+ 1 261.0546 4.47
263.0709 C17H11O3+ 1 263.0703 2.37
269.0815 C16H13O4+ 1 269.0808 2.41
277.0855 C18H13O3+ 1 277.0859 -1.68
279.0658 C17H11O4+ 1 279.0652 2.32
281.0811 C17H13O4+ 1 281.0808 0.81
289.0502 C18H9O4+ 1 289.0495 2.25
297.0767 C17H13O5+ 1 297.0757 3.13
307.0615 C18H11O5+ 1 307.0601 4.71
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
107.0494 40085.1 131
121.0287 62230.3 204
131.0496 38976.2 128
147.0446 7774.3 25
159.0446 79128.8 260
163.0396 8796 28
175.0394 28097.9 92
187.0398 9699.9 31
189.0551 11368.4 37
203.0346 94552.7 310
207.0808 9787.3 32
219.0297 18327.5 60
219.081 6258.5 20
223.0762 91092.8 299
224.0837 60888.4 200
225.0913 24982.4 82
231.0296 5223.3 17
235.0761 103819.5 341
236.0831 10104.3 33
251.0709 303942.1 999
252.079 45428.7 149
253.0867 28131.8 92
261.0558 3967.1 13
263.0709 59778.8 196
269.0815 4327.1 14
277.0855 5727.9 18
279.0658 72192.8 237
281.0811 3667.7 12
289.0502 7945.3 26
297.0767 23054.2 75
307.0615 7489 24
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