ACCESSION: MSBNK-Athens_Univ-AU112203
RECORD_TITLE: Haloperidol; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2015.09.22
AUTHORS: Nikiforos Alygizakis, Anna Bletsou, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1122

CH$NAME: Haloperidol
CH$NAME: 4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₁H₂₃ClFNO₂
CH$EXACT_MASS: 375.1401349
CH$SMILES: c1cc(ccc1C(=O)CCCN2CCC(CC2)(c3ccc(cc3)Cl)O)F
CH$IUPAC: InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2
CH$LINK: CAS 52-86-8
CH$LINK: CHEBI 5613
CH$LINK: KEGG C01814
CH$LINK: PUBCHEM CID:3559
CH$LINK: INCHIKEY LNEPOXFFQSENCJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3438
CH$LINK: COMPTOX DTXSID4034150

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 7.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 376.147
MS$FOCUSED_ION: PRECURSOR_M/Z 376.1474
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.2

PK$SPLASH: splash10-014i-0900000000-3985dded029c89448ebe
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  123.0235 C10H3+ 4 123.0229 4.3
  124.0276 C6[13]CH4FO+ 1 124.028 -3.25
  165.0703 C13H9+ 4 165.0699 2.7
  166.0738 C12[13]CH9+ 1 166.0738 -0.11
  194.0972 C11H13FNO+ 3 194.0976 -1.88
  206.0979 C12H13FNO+ 3 206.0976 1.79
  358.137 C21H22ClFNO+ 1 358.1368 0.51
  359.1401 C20[13]CH22ClFNO+ 1 359.1408 -1.94
  360.1349 C21H22[37]ClFNO+ 1 360.1344 1.16
  376.1471 C21H24ClFNO2+ 1 376.1474 -0.89
  377.1523 C20[13]CH24ClFNO2+ 1 377.1513 2.56
  378.1446 C21H24[37]ClFNO2+ 1 378.145 -0.97
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  123.0235 53212 160
  124.0276 2392 7
  165.0703 331872 999
  166.0738 17252 51
  194.0972 2204 6
  206.0979 2772 8
  358.137 16392 49
  359.1401 3024 9
  360.1349 3492 10
  376.1471 10896 32
  377.1523 2760 8
  378.1446 2492 7
//