ACCESSION: MSBNK-Eawag-EQ356604
RECORD_TITLE: Haloperidol; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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$SPLASH: splash10-00di-0900000000-62e233fd691121c78e96
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0495 C3H6N+ 1 56.0495 0.26
  71.0291 C4H4F+ 1 71.0292 -0.63
  75.0228 C6H3+ 1 75.0229 -2.35
  95.029 C6H4F+ 1 95.0292 -2.05
  109.0448 C7H6F+ 1 109.0448 0.14
  113.0397 C6H6FO+ 2 113.0397 -0.35
  123.024 C7H4FO+ 2 123.0241 -0.4
  125.0153 C7H6Cl+ 1 125.0153 0.13
  135.0604 C9H8F+ 1 135.0605 -0.55
  147.0605 C10H8F+ 1 147.0605 0.31
  163.0553 C10H8FO+ 2 163.0554 -0.49
  165.0711 C10H10FO+ 2 165.071 0.24
  173.051 C10H6FN2+ 1 173.051 0.16
  206.0733 C12H13ClN+ 4 206.0731 0.76
  206.0977 C12H13FNO+ 1 206.0976 0.49
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  56.0495 923085.9 1
  71.0291 841230.5 1
  75.0228 1719987.6 2
  95.029 3194961 5
  109.0448 4400493.5 6
  113.0397 5283170.5 8
  123.024 632793472 999
  125.0153 778439.6 1
  135.0604 3065427 4
  147.0605 1169121.5 1
  163.0553 1824571.9 2
  165.0711 181069568 285
  173.051 1261422.4 1
  206.0733 759337.4 1
  206.0977 3741280.2 5
//