ACCESSION: MSBNK-CASMI_2016-SM854802
RECORD_TITLE: Bezafibrate; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8548

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$EXACT_MASS: 361.10809
CH$SMILES: CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)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$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.455 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 362.115
MS$FOCUSED_ION: PRECURSOR_M/Z 362.1154
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-0079-0913000000-a4eb50a87f9a6c722663
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.0493 C3H7O+ 1 59.0491 2.05
  69.0335 C4H5O+ 1 69.0335 0.63
  75.0231 C6H3+ 1 75.0229 1.75
  77.0387 C6H5+ 1 77.0386 2
  86.9996 C4H4Cl+ 1 86.9996 -0.61
  87.044 C4H7O2+ 1 87.0441 -0.64
  91.0541 C7H7+ 1 91.0542 -1.09
  93.0334 C6H5O+ 1 93.0335 -0.93
  93.0698 C7H9+ 1 93.0699 -0.69
  95.0491 C6H7O+ 1 95.0491 -0.37
  103.0542 C8H7+ 1 103.0542 -0.4
  105.0446 C6H5N2+ 1 105.0447 -1.43
  105.0698 C8H9+ 1 105.0699 -0.97
  107.049 C7H7O+ 1 107.0491 -1.01
  110.9993 C6H4Cl+ 1 110.9996 -2.37
  119.0491 C8H7O+ 2 119.0491 0.03
  119.0855 C9H11+ 1 119.0855 -0.42
  120.0569 C8H8O+ 2 120.057 -0.34
  121.0647 C8H9O+ 2 121.0648 -0.58
  129.0101 C6H6ClO+ 1 129.0102 -0.43
  133.0646 C9H9O+ 2 133.0648 -1.21
  133.1011 C10H13+ 1 133.1012 -0.24
  138.9944 C7H4ClO+ 1 138.9945 -0.83
  143.0855 C11H11+ 1 143.0855 -0.37
  146.0725 C10H10O+ 2 146.0726 -0.56
  156.0211 C7H7ClNO+ 2 156.0211 0.51
  161.096 C11H13O+ 2 161.0961 -0.59
  171.0802 C12H11O+ 2 171.0804 -1.51
  178.1225 C11H16NO+ 1 178.1226 -0.86
  182.0366 C9H9ClNO+ 2 182.0367 -0.82
  189.0909 C12H13O2+ 2 189.091 -0.42
  207.1016 C12H15O3+ 2 207.1016 0.02
  276.0785 C15H15ClNO2+ 2 276.0786 -0.19
  299.0836 C18H16ClO2+ 1 299.0833 0.86
  316.1098 C18H19ClNO2+ 1 316.1099 -0.14
  326.0941 C19H17ClNO2+ 1 326.0942 -0.28
  344.1047 C19H19ClNO3+ 1 344.1048 -0.19
  362.1152 C19H21ClNO4+ 1 362.1154 -0.37
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  59.0493 1768813.1 24
  69.0335 1020993.6 14
  75.0231 119585.5 1
  77.0387 188005.1 2
  86.9996 224197.9 3
  87.044 1965699.9 27
  91.0541 1020027.1 14
  93.0334 144951.1 2
  93.0698 2351575 32
  95.0491 332978.3 4
  103.0542 1194394.5 16
  105.0446 115019.7 1
  105.0698 248894.4 3
  107.049 291682.5 4
  110.9993 335369.8 4
  119.0491 170932 2
  119.0855 730442.5 10
  120.0569 669640.7 9
  121.0647 39269272 545
  129.0101 643324.9 8
  133.0646 495340.4 6
  133.1011 181805.8 2
  138.9944 71861808 999
  143.0855 166502.4 2
  146.0725 138325.1 1
  156.0211 226298.7 3
  161.096 8455784 117
  171.0802 287140.9 3
  178.1225 266127.1 3
  182.0366 280354.3 3
  189.0909 839554.4 11
  207.1016 1351518.8 18
  276.0785 15753066 218
  299.0836 149739.4 2
  316.1098 27848706 387
  326.0941 214107.9 2
  344.1047 2485956.5 34
  362.1152 20178416 280
//