ACCESSION: MSBNK-Athens_Univ-AU234103
RECORD_TITLE: Bezafibrate; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 8.977 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$FOCUSED_ION: BASE_PEAK 419.2683
MS$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$SPLASH: splash10-000i-0900000000-b6af557a11c3d366da8f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  120.0547 C2H13ClO3+ 3 120.0548 -0.79
  121.0638 C8H9O+ 3 121.0648 -8.14
  122.0667 C7[13]CH9O+ 1 122.0687 -16.69
  138.9933 C7H4ClO+ 2 138.9945 -8.72
  139.9965 C6[13]CH4ClO+ 1 139.9984 -14.06
  140.9906 C7H4[37]ClO+ 1 140.9921 -10.41
  141.9939 C8NO2+ 1 141.9924 11.05
  161.0948 C11H13O+ 3 161.0961 -8.19
  162.0993 C10[13]CH13O+ 1 162.1 -4.03
  163.0727 C4H16ClO4+ 3 163.0732 -2.88
  189.0902 C12H13O2+ 3 189.091 -4.3
  207.1026 C9H18ClNO2+ 3 207.1021 2.64
  276.0771 C15H15ClNO2+ 2 276.0786 -5.22
  277.0802 C14[13]CH15ClNO2+ 1 277.0825 -8.13
  278.0803 C15H15[37]ClNO2+ 1 278.0762 14.86
  316.1077 C18H19ClNO2+ 1 316.1099 -6.81
  317.1137 C17[13]CH19ClNO2+ 1 317.1138 -0.41
  318.1064 C18H19[37]ClNO2+ 1 318.1075 -3.54
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  120.0547 300 13
  121.0638 8252 361
  122.0667 932 40
  138.9933 22804 999
  139.9965 1608 70
  140.9906 7396 324
  141.9939 344 15
  161.0948 3644 159
  162.0993 636 27
  163.0727 548 24
  189.0902 472 20
  207.1026 428 18
  276.0771 1672 73
  277.0802 496 21
  278.0803 492 21
  316.1077 1864 81
  317.1137 576 25
  318.1064 608 26
//