ACCESSION: MSBNK-Eawag-EQ356606
RECORD_TITLE: Haloperidol; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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$SPLASH: splash10-00di-0900000000-46ef29917220709863a4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.23
51.0229 C4H3+ 1 51.0229 0.26
53.0022 C3HO+ 1 53.0022 -0.4
71.0292 C4H4F+ 1 71.0292 0.07
73.0084 C3H2FO+ 1 73.0084 -0.4
74.0151 C6H2+ 1 74.0151 -0.29
75.0229 C6H3+ 1 75.0229 -0.62
79.0178 C5H3O+ 1 79.0178 -0.27
93.0335 C6H5O+ 2 93.0335 0.52
95.0291 C6H4F+ 1 95.0292 -0.16
97.0448 C6H6F+ 1 97.0448 0.05
99.0241 C5H4FO+ 2 99.0241 0.51
109.0449 C7H6F+ 1 109.0448 0.69
111.0441 C6H7O2+ 2 111.0441 0.13
112.0319 C6H5FO+ 2 112.0319 -0.31
113.0397 C6H6FO+ 2 113.0397 0.18
115.0543 C9H7+ 1 115.0542 0.29
123.0241 C7H4FO+ 2 123.0241 0.41
123.0351 C6H4FN2+ 1 123.0353 -1.65
124.0323 C4H8ClFN+ 2 124.0324 -0.5
125.0155 C7H6Cl+ 1 125.0153 1.81
129.0701 C10H9+ 1 129.0699 1.96
130.0778 C10H10+ 1 130.0777 1.06
133.0448 C9H6F+ 1 133.0448 0.19
135.0605 C9H8F+ 1 135.0605 0.11
137.0152 C8H6Cl+ 1 137.0153 -0.25
146.0527 C10H7F+ 1 146.0526 0.48
165.0711 C10H10FO+ 2 165.071 0.67
173.0512 C10H6FN2+ 1 173.051 1.25
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
50.0151 2234787 5
51.0229 1270323.6 3
53.0022 692926.4 1
71.0292 7484932 18
73.0084 605160.8 1
74.0151 1422697.5 3
75.0229 12246430 30
79.0178 3173620 7
93.0335 2676542.8 6
95.0291 9142269 22
97.0448 784593 1
99.0241 2215162.5 5
109.0449 4381701 10
111.0441 928725.2 2
112.0319 544549.7 1
113.0397 56384164 140
115.0543 1431735.6 3
123.0241 400001088 999
123.0351 137910576 344
124.0323 1084204.9 2
125.0155 799967.1 1
129.0701 616982.7 1
130.0778 446743.7 1
133.0448 424040.7 1
135.0605 481421 1
137.0152 446276 1
146.0527 622581.9 1
165.0711 4037311.2 10
173.0512 603164.3 1
//
