ACCESSION: MSBNK-Athens_Univ-AU112202
RECORD_TITLE: Haloperidol; LC-ESI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 7.5 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$FOCUSED_ION: BASE_PEAK 376.1382
MS$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$SPLASH: splash10-00or-0409000000-d542c35143556b83b87a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  165.0656 C7H14ClO2+ 4 165.0677 -12.46
  166.0693 C6[13]CH14ClO2+ 1 166.0716 -13.69
  194.0698 C14H10O+ 5 194.0726 -14.43
  194.0918 C8H17ClNO2+ 5 194.0942 -12.72
  358.1297 C21H22ClFNO+ 1 358.1368 -19.83
  359.1344 C20[13]CH22ClFNO+ 1 359.1408 -17.82
  360.1278 C21H22[37]ClFNO+ 1 360.1344 -18.33
  376.1402 C21H24ClFNO2+ 1 376.1474 -19.14
  377.1438 C20[13]CH24ClFNO2+ 1 377.1513 -19.89
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  165.0656 115480 618
  166.0693 5620 30
  194.0698 1016 5
  194.0918 1444 7
  358.1297 25144 134
  359.1344 3284 17
  360.1278 4800 25
  376.1402 186504 999
  377.1438 29892 160
//