ACCESSION: MSBNK-LCSB-LU055905
RECORD_TITLE: Bezafibrate; LC-ESI-QFT; MS2; CE: 75; 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 9030
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9028
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 75
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$FOCUSED_ION: PRECURSOR_INTENSITY 11698016.25
MS$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$SPLASH: splash10-0079-3900000000-5fc6e1a0985c6b66e26b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0152 C4H2+ 1 50.0151 1
51.023 C4H3+ 1 51.0229 1.64
53.0022 C3HO+ 2 53.0022 -0.2
53.0386 C4H5+ 1 53.0386 0.22
53.9975 C2NO+ 1 53.9974 1.7
55.0179 C3H3O+ 2 55.0178 0.46
59.0491 C3H7O+ 2 59.0491 -0.37
65.0385 C5H5+ 1 65.0386 -1.66
67.0541 C5H7+ 1 67.0542 -1.27
69.0335 C4H5O+ 2 69.0335 -0.1
74.0151 C6H2+ 1 74.0151 0.14
75.0228 C6H3+ 1 75.0229 -1.11
77.0384 C6H5+ 1 77.0386 -1.92
78.0464 C6H6+ 1 78.0464 0.42
79.0178 C5H3O+ 2 79.0178 -0.1
79.0542 C6H7+ 1 79.0542 -0.4
81.0335 C5H5O+ 2 81.0335 0.69
84.9838 C4H2Cl+ 1 84.984 -1.83
86.9996 C4H4Cl+ 1 86.9996 0.2
87.0441 C4H7O2+ 2 87.0441 0.51
88.9788 C3H2ClO+ 1 88.9789 -0.7
91.0542 C7H7+ 1 91.0542 0.1
92.062 C7H8+ 1 92.0621 -0.13
93.0699 C7H9+ 1 93.0699 0.14
94.0413 C6H6O+ 2 94.0413 -0.32
95.0491 C6H7O+ 2 95.0491 -0.22
98.0363 C5H6O2+ 2 98.0362 0.42
102.0463 C8H6+ 1 102.0464 -0.71
103.0542 C8H7+ 1 103.0542 -0.23
105.0699 C8H9+ 1 105.0699 -0.15
107.0491 C7H7O+ 2 107.0491 -0.71
108.0206 C6H4O2+ 2 108.0206 0.47
109.0649 C7H9O+ 2 109.0648 0.77
110.9994 C6H4Cl+ 1 110.9996 -1.68
111.044 C6H7O2+ 2 111.0441 -0.26
114.9943 C5H4ClO+ 1 114.9945 -1.54
115.0542 C9H7+ 1 115.0542 -0.01
117.0699 C9H9+ 1 117.0699 0.12
119.0491 C8H7O+ 2 119.0491 -0.7
119.0855 C9H11+ 1 119.0855 -0.2
120.0569 C8H8O+ 2 120.057 -0.35
121.0648 C8H9O+ 2 121.0648 -0.31
125.0598 C7H9O2+ 2 125.0597 0.81
128.0023 C6H5ClO+ 1 128.0023 -0.29
128.062 C10H8+ 1 128.0621 -0.29
129.0101 C6H6ClO+ 1 129.0102 -0.38
131.0492 C9H7O+ 2 131.0491 0.43
131.0853 C10H11+ 2 131.0855 -2.08
132.0569 C9H8O+ 2 132.057 -0.71
133.0647 C9H9O+ 2 133.0648 -0.45
133.101 C10H13+ 1 133.1012 -1.2
138.9948 C7H4ClO+ 1 138.9945 1.7
139.005 C9HNO+ 2 139.0053 -1.95
140.0028 C7H5ClO+ 1 140.0023 3.45
143.0853 C11H11+ 2 143.0855 -1.9
145.0649 C10H9O+ 2 145.0648 1.06
146.0726 C10H10O+ 3 146.0726 -0.18
156.0209 C7H7ClNO+ 2 156.0211 -0.9
161.096 C11H13O+ 3 161.0961 -0.55
171.0806 C12H11O+ 3 171.0804 1.07
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
50.0152 7375.8 2
51.023 8327.6 3
53.0022 19543.6 7
53.0386 129703.3 47
53.9975 2873.9 1
55.0179 35590 13
59.0491 216492.1 79
65.0385 19071.8 7
67.0541 2877.9 1
69.0335 33445.1 12
74.0151 7712.5 2
75.0228 73667.6 27
77.0384 35425.6 13
78.0464 5462.4 2
79.0178 24966.9 9
79.0542 19040.5 6
81.0335 14281.4 5
84.9838 2954.6 1
86.9996 193407.8 71
87.0441 34929.6 12
88.9788 3335.4 1
91.0542 797793.2 293
92.062 4035.8 1
93.0699 898223.9 330
94.0413 38093.5 13
95.0491 408081.2 149
98.0363 8044.1 2
102.0463 14908 5
103.0542 892199 327
105.0699 52903.9 19
107.0491 28858.9 10
108.0206 3107.7 1
109.0649 4377 1
110.9994 62405.3 22
111.044 70890.7 26
114.9943 18143.8 6
115.0542 5637.4 2
117.0699 9807.2 3
119.0491 22257.5 8
119.0855 26489.5 9
120.0569 75527.4 27
121.0648 2204897.2 810
125.0598 3844.6 1
128.0023 11764.1 4
128.062 24188.8 8
129.0101 566285 208
131.0492 7819.5 2
131.0853 3974.3 1
132.0569 8480.8 3
133.0647 31436.3 11
133.101 5817.1 2
138.9948 2719076.8 999
139.005 1244912.9 457
140.0028 8989.9 3
143.0853 4414.8 1
145.0649 5947.6 2
146.0726 17876.8 6
156.0209 6781.4 2
161.096 11149 4
171.0806 4281.5 1
//
