ACCESSION: MSBNK-Athens_Univ-AU234102
RECORD_TITLE: Bezafibrate; LC-ESI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 8.952 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$FOCUSED_ION: BASE_PEAK 748.4831
MS$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$SPLASH: splash10-016r-0659000000-975e33ccb27be55fbae1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  121.0641 C8H9O+ 3 121.0648 -5.83
  122.0667 C7[13]CH9O+ 1 122.0687 -16.25
  138.9934 C7H4ClO+ 2 138.9945 -7.74
  139.9968 C6[13]CH4ClO+ 1 139.9984 -11.32
  140.9907 C7H4[37]ClO+ 1 140.9921 -10.2
  161.0953 C11H13O+ 3 161.0961 -4.77
  163.0745 C10H11O2+ 3 163.0754 -5.45
  178.1212 C5H21ClNO3+ 3 178.1204 4.34
  189.0909 C12H13O2+ 3 189.091 -0.55
  207.1009 C15H13N+ 3 207.1043 -16.21
  208.1031 C14[13]CH13N+ 1 208.1082 -24.38
  276.0781 C15H15ClNO2+ 2 276.0786 -1.74
  277.0832 C14[13]CH15ClNO2+ 1 277.0825 2.5
  278.0757 C15H15[37]ClNO2+ 1 278.0762 -1.89
  279.0775 C15H16ClO3+ 2 279.0782 -2.81
  316.11 C18H19ClNO2+ 1 316.1099 0.51
  317.1118 C17[13]CH19ClNO2+ 1 317.1138 -6.24
  318.1081 C18H19[37]ClNO2+ 1 318.1075 2.04
  319.1093 C18H20ClO3+ 1 319.1095 -0.8
  344.1037 C19H19ClNO3+ 1 344.1048 -3.11
  346.1029 C19H19[37]ClNO3+ 1 346.1024 1.33
  362.1135 C19H21ClNO4+ 1 362.1154 -5.09
  363.1175 C18[13]CH21ClNO4+ 1 363.1193 -4.96
  364.1159 C19H21[37]ClNO4+ 1 364.113 8
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  121.0641 4228 204
  122.0667 612 29
  138.9934 11548 558
  139.9968 1196 57
  140.9907 4288 207
  161.0953 2556 123
  163.0745 604 29
  178.1212 788 38
  189.0909 392 18
  207.1009 1840 89
  208.1031 376 18
  276.0781 12312 595
  277.0832 2052 99
  278.0757 4072 197
  279.0775 672 32
  316.11 20640 999
  317.1118 4236 205
  318.1081 5792 280
  319.1093 900 43
  344.1037 1572 76
  346.1029 832 40
  362.1135 1860 90
  363.1175 544 26
  364.1159 744 36
//