ACCESSION: MSBNK-Athens_Univ-AU234101
RECORD_TITLE: Bezafibrate; LC-ESI-QTOF; MS2; CE: 10 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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 8.968 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$FOCUSED_ION: BASE_PEAK 419.2684
MS$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$SPLASH: splash10-03di-0019000000-3a78366733300f2a9312
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  138.9917 C5HNO4+ 2 138.99 11.98
  163.0739 C4H16ClO4+ 3 163.0732 4.37
  207.0993 C12H15O3+ 3 207.1016 -10.9
  276.0775 C15H15ClNO2+ 2 276.0786 -4.03
  277.0812 C14[13]CH15ClNO2+ 1 277.0825 -4.5
  278.0739 C15H15[37]ClNO2+ 1 278.0762 -8.05
  316.1097 C18H19ClNO2+ 1 316.1099 -0.53
  317.111 C17[13]CH19ClNO2+ 1 317.1138 -8.82
  318.1057 C18H19[37]ClNO2+ 1 318.1075 -5.71
  319.1104 C18H20ClO3+ 1 319.1095 2.67
  344.1053 C19H19ClNO3+ 1 344.1048 1.45
  345.1088 C18[13]CH19ClNO3+ 1 345.1087 0.24
  346.0982 C19H19[37]ClNO3+ 1 346.1024 -12.13
  362.1152 C19H21ClNO4+ 1 362.1154 -0.56
  363.119 C18[13]CH21ClNO4+ 1 363.1193 -0.64
  364.1109 C19H21[37]ClNO4+ 1 364.113 -5.56
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  138.9917 328 11
  163.0739 508 17
  207.0993 336 11
  276.0775 4552 157
  277.0812 884 30
  278.0739 1944 67
  316.1097 9208 318
  317.111 1704 58
  318.1057 3116 107
  319.1104 412 14
  344.1053 1092 37
  345.1088 316 10
  346.0982 480 16
  362.1152 28860 999
  363.119 6320 218
  364.1109 7976 276
//