ACCESSION: MSBNK-LCSB-LU055906
RECORD_TITLE: Bezafibrate; LC-ESI-QFT; MS2; CE: 90; 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 8993
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8991
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 12735594
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$SPLASH: splash10-0f7c-5900000000-6fb57e3764e465c78026
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0152 C4H2+ 1 50.0151 2.6
  51.0229 C4H3+ 1 51.0229 -0.67
  53.0022 C3HO+ 2 53.0022 0.09
  53.0386 C4H5+ 1 53.0386 0.29
  53.9975 C2NO+ 1 53.9974 1.21
  55.0179 C3H3O+ 2 55.0178 0.18
  59.0492 C3H7O+ 2 59.0491 0.27
  65.0385 C5H5+ 1 65.0386 -0.49
  67.0541 C5H7+ 1 67.0542 -1.73
  69.0334 C4H5O+ 2 69.0335 -0.65
  74.015 C6H2+ 1 74.0151 -0.79
  75.0229 C6H3+ 1 75.0229 -0.4
  77.0385 C6H5+ 1 77.0386 -0.73
  78.0464 C6H6+ 1 78.0464 -0.07
  79.0178 C5H3O+ 2 79.0178 -0.39
  79.0542 C6H7+ 1 79.0542 0.18
  81.0335 C5H5O+ 2 81.0335 -0.16
  81.0699 C6H9+ 1 81.0699 0.11
  84.9839 C4H2Cl+ 1 84.984 -0.48
  86.9996 C4H4Cl+ 1 86.9996 0.28
  87.0441 C4H7O2+ 2 87.0441 0.69
  88.9788 C3H2ClO+ 1 88.9789 -1.05
  91.0542 C7H7+ 1 91.0542 0.18
  92.0621 C7H8+ 1 92.0621 0.53
  93.0699 C7H9+ 1 93.0699 0.39
  94.0414 C6H6O+ 2 94.0413 0.66
  95.0492 C6H7O+ 2 95.0491 0.1
  98.0363 C5H6O2+ 2 98.0362 0.65
  102.0464 C8H6+ 1 102.0464 0.18
  103.0542 C8H7+ 1 103.0542 -0.01
  105.0699 C8H9+ 1 105.0699 0.14
  107.049 C7H7O+ 2 107.0491 -1.21
  108.0203 C6H4O2+ 2 108.0206 -2.21
  109.0647 C7H9O+ 2 109.0648 -0.56
  110.9996 C6H4Cl+ 1 110.9996 -0.24
  111.044 C6H7O2+ 2 111.0441 -0.33
  114.9945 C5H4ClO+ 1 114.9945 -0.54
  115.0543 C9H7+ 1 115.0542 0.71
  117.07 C9H9+ 1 117.0699 1.03
  119.0491 C8H7O+ 2 119.0491 -0.19
  119.0854 C9H11+ 1 119.0855 -1.48
  120.057 C8H8O+ 2 120.057 0.04
  121.0648 C8H9O+ 2 121.0648 0.07
  125.0598 C7H9O2+ 2 125.0597 0.51
  128.0022 C6H5ClO+ 1 128.0023 -1.24
  128.0621 C10H8+ 1 128.0621 0.42
  129.0101 C6H6ClO+ 1 129.0102 -0.15
  131.0491 C9H7O+ 2 131.0491 -0.04
  131.0851 C10H11+ 2 131.0855 -2.9
  132.0569 C9H8O+ 2 132.057 -0.13
  133.0648 C9H9O+ 2 133.0648 0.24
  138.9949 C7H4ClO+ 1 138.9945 2.8
  139.0055 C9HNO+ 1 139.0053 1.78
  140.0028 C7H5ClO+ 1 140.0023 3.23
  145.065 C10H9O+ 2 145.0648 1.27
  146.0728 C10H10O+ 2 146.0726 1.28
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  50.0152 11867.7 7
  51.0229 11658.4 7
  53.0022 33739.7 21
  53.0386 262526.9 164
  53.9975 2908.6 1
  55.0179 49308.2 30
  59.0492 168335.7 105
  65.0385 49842.2 31
  67.0541 4029.1 2
  69.0334 12332 7
  74.015 25459.2 15
  75.0229 276800.7 173
  77.0385 94203 59
  78.0464 10009.4 6
  79.0178 36480 22
  79.0542 22651.4 14
  81.0335 33491.9 21
  81.0699 4571.3 2
  84.9839 11947.4 7
  86.9996 260995 163
  87.0441 15688.1 9
  88.9788 3430.2 2
  91.0542 1028586.8 645
  92.0621 7175.5 4
  93.0699 660170.4 414
  94.0414 67476.5 42
  95.0492 819875.1 514
  98.0363 6317.1 3
  102.0464 36401.1 22
  103.0542 1179448.9 739
  105.0699 38394.8 24
  107.049 21206.9 13
  108.0203 2982.9 1
  109.0647 12957.2 8
  110.9996 144172.9 90
  111.044 91760 57
  114.9945 18805.2 11
  115.0543 9353.2 5
  117.07 8494.7 5
  119.0491 38780.4 24
  119.0854 7327.7 4
  120.057 52753.7 33
  121.0648 869762.9 545
  125.0598 9004 5
  128.0022 14878.1 9
  128.0621 21448.9 13
  129.0101 798318.2 500
  131.0491 12628.8 7
  131.0851 3924.7 2
  132.0569 7233.6 4
  133.0648 10758.4 6
  138.9949 1111511 697
  139.0055 1592543.2 999
  140.0028 13483.9 8
  145.065 5996.9 3
  146.0728 2910.6 1
//