ACCESSION: MSBNK-Eawag-EQ356608
RECORD_TITLE: Haloperidol; LC-ESI-QFT; MS2; CE: 150; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal)
AC$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$SPLASH: splash10-00b9-9600000000-404fc399b40cfb560a99
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.57
51.023 C4H3+ 1 51.0229 0.85
53.0022 C3HO+ 1 53.0022 0.73
55.0179 C3H3O+ 1 55.0178 0.89
57.0135 C3H2F+ 1 57.0135 0.09
59.0292 C3H4F+ 1 59.0292 0.6
61.0072 C5H+ 1 61.0073 -1.25
63.0229 C5H3+ 1 63.0229 -0.58
65.0386 C5H5+ 1 65.0386 0.21
69.0135 C4H2F+ 1 69.0135 0.08
71.0292 C4H4F+ 1 71.0292 0.21
73.0086 C3H2FO+ 1 73.0084 2.34
74.0151 C6H2+ 1 74.0151 0.25
75.0229 C6H3+ 1 75.0229 -0.49
79.0178 C5H3O+ 1 79.0178 -0.01
83.0291 C5H4F+ 1 83.0292 -0.18
89.0022 C6HO+ 1 89.0022 -0.01
89.0386 C7H5+ 1 89.0386 0.04
93.0336 C6H5O+ 2 93.0335 1.06
95.0292 C6H4F+ 1 95.0292 0.37
99.0241 C5H4FO+ 2 99.0241 0.31
102.0462 C8H6+ 1 102.0464 -1.68
109.0449 C7H6F+ 1 109.0448 1.15
111.0441 C6H7O2+ 2 111.0441 0.58
112.0319 C6H5FO+ 2 112.0319 0.14
113.0397 C6H6FO+ 2 113.0397 0.18
115.0543 C9H7+ 1 115.0542 0.72
123.0242 C7H4FO+ 2 123.0241 1.31
123.0353 C6H4FN2+ 1 123.0353 -0.02
124.0324 C4H8ClFN+ 2 124.0324 0.31
125.0154 C7H6Cl+ 1 125.0153 1.17
128.062 C10H8+ 1 128.0621 -0.17
129.0447 C8H5N2+ 1 129.0447 -0.35
133.0448 C9H6F+ 1 133.0448 0.11
146.0527 C10H7F+ 1 146.0526 0.34
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
50.0151 2986333.8 12
51.023 1269911.8 5
53.0022 7668490.5 32
55.0179 404844.6 1
57.0135 629703.7 2
59.0292 443984.7 1
61.0072 290729.2 1
63.0229 698932.4 2
65.0386 1749785.8 7
69.0135 3453502.8 14
71.0292 12134361 51
73.0086 744577.6 3
74.0151 46844124 200
75.0229 233882960 999
79.0178 3665395 15
83.0291 2206059.8 9
89.0022 470423.1 2
89.0386 759897 3
93.0336 2622204.2 11
95.0292 44304236 189
99.0241 2086283.6 8
102.0462 594182.4 2
109.0449 1942370.1 8
111.0441 1897290.9 8
112.0319 363851.1 1
113.0397 81426384 347
115.0543 1429154.5 6
123.0242 16210988 69
123.0353 148498784 634
124.0324 1114928.5 4
125.0154 292104.3 1
128.062 678535.1 2
129.0447 433616.1 1
133.0448 353932 1
146.0527 852081.2 3
//
