ACCESSION: MSBNK-LCSB-LU055904
RECORD_TITLE: Bezafibrate; LC-ESI-QFT; MS2; CE: 60; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 559
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9048
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9046
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Bezafibrate
CH$NAME: 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C19H20ClNO4
CH$EXACT_MASS: 361.1081
CH$SMILES: CC(C)(OC1=CC=C(CCNC(=O)C2=CC=C(Cl)C=C2)C=C1)C(O)=O
CH$IUPAC: InChI=1S/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24)
CH$LINK: CAS
41859-67-0
CH$LINK: CHEBI
47612
CH$LINK: KEGG
D01366
CH$LINK: PUBCHEM
CID:39042
CH$LINK: INCHIKEY
IIBYAHWJQTYFKB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
35728
AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$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
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 17.333 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 362.1154
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 10686868.125
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-0079-1900000000-bf31d04a6785de1d31d9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.023 C4H3+ 1 51.0229 1.19
53.0023 C3HO+ 2 53.0022 1.46
53.0386 C4H5+ 1 53.0386 1.01
55.0179 C3H3O+ 2 55.0178 0.94
59.0492 C3H7O+ 2 59.0491 0.34
65.0387 C5H5+ 1 65.0386 1.39
69.0335 C4H5O+ 2 69.0335 0.23
75.0228 C6H3+ 1 75.0229 -1.31
77.0384 C6H5+ 1 77.0386 -2.41
79.0179 C5H3O+ 2 79.0178 0.77
79.0541 C6H7+ 1 79.0542 -1.37
86.9997 C4H4Cl+ 1 86.9996 1.07
87.0441 C4H7O2+ 2 87.0441 0.69
91.0543 C7H7+ 1 91.0542 0.6
93.07 C7H9+ 1 93.0699 0.8
94.0415 C6H6O+ 2 94.0413 1.71
95.0492 C6H7O+ 2 95.0491 0.59
103.0543 C8H7+ 1 103.0542 0.36
105.07 C8H9+ 1 105.0699 0.79
107.0492 C7H7O+ 2 107.0491 0.5
110.9994 C6H4Cl+ 1 110.9996 -1.75
111.0441 C6H7O2+ 2 111.0441 0.7
114.9945 C5H4ClO+ 1 114.9945 0.12
119.0491 C8H7O+ 2 119.0491 -0.13
119.0856 C9H11+ 1 119.0855 0.89
120.0571 C8H8O+ 2 120.057 0.73
121.0648 C8H9O+ 2 121.0648 0.38
128.0025 C6H5ClO+ 1 128.0023 1.38
128.0621 C10H8+ 1 128.0621 0.42
129.0102 C6H6ClO+ 1 129.0102 0.33
132.057 C9H8O+ 2 132.057 0.22
133.0649 C9H9O+ 2 133.0648 0.58
133.1012 C10H13+ 1 133.1012 0.17
138.9947 C7H4ClO+ 1 138.9945 1.04
139.005 C9HNO+ 2 139.0053 -2.06
143.0854 C11H11+ 2 143.0855 -0.73
146.0728 C10H10O+ 2 146.0726 0.96
156.0209 C7H7ClNO+ 2 156.0211 -0.81
161.0962 C11H13O+ 3 161.0961 0.4
182.0368 C9H9ClNO+ 2 182.0367 0.64
189.0911 C12H13O2+ 3 189.091 0.58
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
51.023 4839.1 1
53.0023 10144 2
53.0386 35163.8 7
55.0179 15377.7 3
59.0492 236890.8 51
65.0387 5637.2 1
69.0335 62782.9 13
75.0228 20228.8 4
77.0384 12197 2
79.0179 10322.7 2
79.0541 7857.2 1
86.9997 64324.4 14
87.0441 93478.1 20
91.0543 330227.1 72
93.07 532243.4 116
94.0415 11320.3 2
95.0492 101753.8 22
103.0543 351189.6 76
105.07 37563.9 8
107.0492 28615.1 6
110.9994 24156.1 5
111.0441 27546.2 6
114.9945 7435.5 1
119.0491 10907.1 2
119.0856 58388.4 12
120.0571 75840.9 16
121.0648 3353201.2 734
128.0025 5041.2 1
128.0621 19298.5 4
129.0102 188052.3 41
132.057 6546.1 1
133.0649 57532.1 12
133.1012 21211.2 4
138.9947 4563737.5 999
139.005 460983.3 100
143.0854 14105.1 3
146.0728 21351.4 4
156.0209 15037.4 3
161.0962 107718.4 23
182.0368 11843.7 2
189.0911 10202.2 2
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