ACCESSION: MSBNK-LCSB-LU055902
RECORD_TITLE: Bezafibrate; LC-ESI-QFT; MS2; CE: 30; 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 9087
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9085
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 12310436.625
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$SPLASH: splash10-000i-0911000000-1888e5d281a2ad6408bd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.0491 C3H7O+ 2 59.0491 -0.5
  69.0334 C4H5O+ 2 69.0335 -0.87
  87.044 C4H7O2+ 2 87.0441 -0.27
  91.0543 C7H7+ 1 91.0542 1.02
  93.0698 C7H9+ 1 93.0699 -1.34
  103.0542 C8H7+ 1 103.0542 0.22
  110.9997 C6H4Cl+ 1 110.9996 0.73
  119.0854 C9H11+ 1 119.0855 -0.84
  120.0569 C8H8O+ 2 120.057 -0.92
  121.0647 C8H9O+ 2 121.0648 -0.5
  133.0649 C9H9O+ 2 133.0648 0.69
  133.1009 C10H13+ 2 133.1012 -1.89
  136.0752 C8H10NO+ 2 136.0757 -3.27
  138.9944 C7H4ClO+ 1 138.9945 -0.72
  156.0205 C10H4O2+ 3 156.0206 -0.32
  161.096 C11H13O+ 3 161.0961 -0.45
  171.0805 C12H11O+ 3 171.0804 0.63
  178.1226 C11H16NO+ 2 178.1226 0.05
  182.0369 C9H9ClNO+ 2 182.0367 0.97
  189.0909 C12H13O2+ 3 189.091 -0.39
  207.1015 C12H15O3+ 3 207.1016 -0.34
  276.0785 C15H15ClNO2+ 2 276.0786 -0.38
  299.083 C18H16ClO2+ 1 299.0833 -1.28
  316.1098 C18H19ClNO2+ 1 316.1099 -0.25
  326.0945 C19H17ClNO2+ 1 326.0942 0.73
  344.1045 C19H19ClNO3+ 1 344.1048 -0.76
  348.0089 C19H7ClNO4+ 1 348.0058 8.96
  362.1151 C19H21ClNO4+ 1 362.1154 -0.77
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  59.0491 70429.2 15
  69.0334 114444.2 24
  87.044 214802.6 46
  91.0543 8979.9 1
  93.0698 9318.7 2
  103.0542 5740.2 1
  110.9997 10330.3 2
  119.0854 18358.7 3
  120.0569 30969.1 6
  121.0647 1988613.8 427
  133.0649 8105 1
  133.1009 4839.9 1
  136.0752 4821.8 1
  138.9944 4643970 999
  156.0205 11735.3 2
  161.096 891498.2 191
  171.0805 7560.2 1
  178.1226 45671.8 9
  182.0369 17733.1 3
  189.0909 86728.5 18
  207.1015 161235.6 34
  276.0785 1010907.8 217
  299.083 20210.4 4
  316.1098 1520186.2 327
  326.0945 24681.5 5
  344.1045 31408.5 6
  348.0089 5212.2 1
  362.1151 10933.3 2
//