ACCESSION: MSBNK-Eawag-EQ356602
RECORD_TITLE: Haloperidol; LC-ESI-QFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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$SPLASH: splash10-014i-0904000000-8c97cb39f9680dd91378
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  95.0287 C6H4F+ 1 95.0292 -4.47
  123.024 C7H4FO+ 2 123.0241 -0.65
  163.0552 C10H8FO+ 2 163.0554 -0.86
  165.071 C10H10FO+ 2 165.071 0
  194.0732 C11H13ClN+ 3 194.0731 0.34
  194.0976 C11H13FNO+ 1 194.0976 0.32
  206.0976 C12H13FNO+ 1 206.0976 0.15
  212.0838 C11H15ClNO+ 3 212.0837 0.81
  358.137 C21H22ClFNO+ 1 358.1368 0.46
  376.1476 C21H24ClFNO2+ 1 376.1474 0.5
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  95.0287 1190525.6 2
  123.024 28157550 55
  163.0552 907307.1 1
  165.071 510307008 999
  194.0732 10108138 19
  194.0976 8547767 16
  206.0976 4136631.2 8
  212.0838 974960.1 1
  358.137 86802600 169
  376.1476 208778192 408
//