ACCESSION: MSBNK-Eawag-EQ356601
RECORD_TITLE: Haloperidol; LC-ESI-QFT; MS2; CE: 15; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3566

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$EXACT_MASS: 375.14013
CH$SMILES: C1CN(CCC1(C2=CC=C(C=C2)Cl)O)CCCC(=O)C3=CC=C(C=C3)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$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 376.1475
MS$FOCUSED_ION: PRECURSOR_M/Z 376.1474
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 1.9.6

PK$SPLASH: splash10-004i-0009000000-21c8918254235e561129
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  123.0241 C7H4FO+ 2 123.0241 0.41
  165.0709 C10H10FO+ 2 165.071 -0.6
  358.1371 C21H22ClFNO+ 1 358.1368 0.79
  376.1476 C21H24ClFNO2+ 1 376.1474 0.42
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  123.0241 1914791.8 2
  165.0709 15898870 22
  358.1371 16722168 23
  376.1476 711945792 999
//