ACCESSION: MSBNK-LCSB-LU055903
RECORD_TITLE: Bezafibrate; LC-ESI-QFT; MS2; CE: 45; 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 9079
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9078
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 10976976.71875
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$SPLASH: splash10-0079-0900000000-c1cfc901beea2d53493f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 C3HO+ 2 53.0022 0.16
  59.0491 C3H7O+ 2 59.0491 -0.63
  69.0334 C4H5O+ 2 69.0335 -0.76
  75.0229 C6H3+ 1 75.0229 0.21
  77.0383 C6H5+ 1 77.0386 -3.2
  86.9995 C4H4Cl+ 1 86.9996 -0.77
  87.0441 C4H7O2+ 2 87.0441 -0.01
  91.0542 C7H7+ 1 91.0542 -0.57
  93.0699 C7H9+ 1 93.0699 0.14
  95.0492 C6H7O+ 2 95.0491 0.1
  103.0542 C8H7+ 1 103.0542 -0.67
  105.0699 C8H9+ 1 105.0699 0.36
  107.0492 C7H7O+ 2 107.0491 0.79
  110.9996 C6H4Cl+ 1 110.9996 -0.24
  119.0489 C8H7O+ 2 119.0491 -1.79
  119.0855 C9H11+ 1 119.0855 -0.26
  120.0569 C8H8O+ 2 120.057 -0.16
  121.0647 C8H9O+ 2 121.0648 -0.44
  129.0101 C6H6ClO+ 1 129.0102 -0.38
  133.0648 C9H9O+ 2 133.0648 0.01
  133.1012 C10H13+ 1 133.1012 -0.06
  138.9945 C7H4ClO+ 1 138.9945 -0.39
  143.0857 C11H11+ 1 143.0855 0.87
  146.0727 C10H10O+ 2 146.0726 0.65
  156.0207 C10H4O2+ 3 156.0206 0.85
  161.096 C11H13O+ 3 161.0961 -0.26
  171.0805 C12H11O+ 3 171.0804 0.09
  182.0368 C9H9ClNO+ 2 182.0367 0.47
  189.091 C12H13O2+ 3 189.091 -0.15
  207.1017 C12H15O3+ 3 207.1016 0.55
  276.0785 C15H15ClNO2+ 2 276.0786 -0.38
  316.1101 C18H19ClNO2+ 1 316.1099 0.71
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  53.0022 6254 1
  59.0491 192517.8 32
  69.0334 96259.8 16
  75.0229 8077.1 1
  77.0383 6282.6 1
  86.9995 12677.8 2
  87.0441 194370.7 32
  91.0542 62751 10
  93.0699 148586.6 25
  95.0492 14933.6 2
  103.0542 58928.2 9
  105.0699 13182.4 2
  107.0492 14089.2 2
  110.9996 11339.8 1
  119.0489 14589.6 2
  119.0855 77739.7 13
  120.0569 62492.2 10
  121.0647 3516002 595
  129.0101 38001.1 6
  133.0648 47210.2 7
  133.1012 26237.1 4
  138.9945 5895825.5 999
  143.0857 16402.8 2
  146.0727 11966.1 2
  156.0207 17335.5 2
  161.096 531306.8 90
  171.0805 19714.2 3
  182.0368 20527.4 3
  189.091 49279.7 8
  207.1017 9046.1 1
  276.0785 28191 4
  316.1101 23050.6 3
//