ACCESSION: MSBNK-Athens_Univ-AU234106
RECORD_TITLE: Bezafibrate; LC-ESI-QTOF; MS2; CE: Ramp 22.8-34.3 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2341

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$EXACT_MASS: 361.1080858
CH$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$LINK: CHEMSPIDER 35728
CH$LINK: COMPTOX DTXSID3029869

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 22.8-34.3 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.960 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 419.2698
MS$FOCUSED_ION: PRECURSOR_M/Z 362.1154
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-000i-0911000000-ab1240a7ce8cb25a6183
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  120.0575 C5H11ClN+ 3 120.0575 0.13
  121.0642 C8H9O+ 3 121.0648 -4.98
  122.0672 C7[13]CH9O+ 1 122.0687 -12.11
  138.9939 C7H4ClO+ 1 138.9945 -4.16
  139.9966 C6[13]CH4ClO+ 1 139.9984 -12.89
  140.9905 C7H4[37]ClO+ 1 140.9921 -11.39
  141.9954 C8NO2+ 1 141.9924 21.46
  161.0947 C11H13O+ 3 161.0961 -8.69
  162.0992 C10[13]CH13O+ 1 162.1 -4.86
  163.0736 C4H16ClO4+ 3 163.0732 2.61
  178.1219 C11H16NO+ 3 178.1226 -4.29
  189.0914 C9H16ClNO+ 3 189.0915 -0.75
  207.1008 C12H15O3+ 3 207.1016 -3.83
  276.0782 C15H15ClNO2+ 2 276.0786 -1.28
  277.081 C14[13]CH15ClNO2+ 1 277.0825 -5.2
  278.0765 C15H15[37]ClNO2+ 1 278.0762 1.28
  316.109 C18H19ClNO2+ 1 316.1099 -2.95
  317.1116 C17[13]CH19ClNO2+ 1 317.1138 -6.97
  318.1059 C18H19[37]ClNO2+ 1 318.1075 -4.93
  319.1087 C18H20ClO3+ 1 319.1095 -2.52
  344.1016 C19H19ClNO3+ 1 344.1048 -9.44
  362.1148 C19H21ClNO4+ 1 362.1154 -1.63
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  120.0575 376 12
  121.0642 11184 359
  122.0672 1144 36
  138.9939 31120 999
  139.9966 2076 66
  140.9905 7044 226
  141.9954 436 13
  161.0947 4276 137
  162.0992 640 20
  163.0736 340 10
  178.1219 652 20
  189.0914 628 20
  207.1008 1656 53
  276.0782 5348 171
  277.081 1168 37
  278.0765 1316 42
  316.109 6236 200
  317.1116 1404 45
  318.1059 2068 66
  319.1087 588 18
  344.1016 416 13
  362.1148 324 10
//