ACCESSION: MSBNK-Eawag-EQ356605
RECORD_TITLE: Haloperidol; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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$SPLASH: splash10-00di-0900000000-91bf80d34ef94ed709f0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.015 C4H2+ 1 50.0151 -1.43
71.0291 C4H4F+ 1 71.0292 -0.35
74.0149 C6H2+ 1 74.0151 -2.18
75.0229 C6H3+ 1 75.0229 -1.02
79.0178 C5H3O+ 1 79.0178 -0.27
93.0335 C6H5O+ 1 93.0335 -0.44
95.0291 C6H4F+ 1 95.0292 -0.79
99.0241 C5H4FO+ 2 99.0241 0.21
109.0448 C7H6F+ 1 109.0448 0.32
113.0397 C6H6FO+ 2 113.0397 0.09
115.0542 C9H7+ 1 115.0542 0.12
123.0241 C7H4FO+ 2 123.0241 -0.08
123.0349 C6H4FN2+ 1 123.0353 -3.19
125.0153 C7H6Cl+ 1 125.0153 0.45
129.0702 C10H9+ 1 129.0699 2.19
135.0604 C9H8F+ 1 135.0605 -0.33
147.0605 C10H8F+ 1 147.0605 -0.03
165.0711 C10H10FO+ 2 165.071 0.61
173.0511 C10H6FN2+ 1 173.051 1.08
206.0978 C12H13FNO+ 1 206.0976 1.17
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
50.015 1143930.4 1
71.0291 3148139.5 5
74.0149 666057.1 1
75.0229 4428972 7
79.0178 1483224.9 2
93.0335 1020511.2 1
95.0291 5003049 7
99.0241 973854.4 1
109.0448 5138357.5 8
113.0397 25581550 40
115.0542 1118117.1 1
123.0241 627552576 999
123.0349 65610152 104
125.0153 841791.7 1
129.0702 660379.9 1
135.0604 1399898.2 2
147.0605 720237.1 1
165.0711 32851988 52
173.0511 986540.4 1
206.0978 895477.9 1
//
