ACCESSION: MSBNK-Eawag-EQ356607
RECORD_TITLE: Haloperidol; LC-ESI-QFT; MS2; CE: 120; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal)
AC$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$SPLASH: splash10-00di-3900000000-26f391756d439f7dbfc8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.23
51.0229 C4H3+ 1 51.0229 0.07
53.0022 C3HO+ 1 53.0022 0.55
55.0178 C3H3O+ 1 55.0178 -0.38
57.0135 C3H2F+ 1 57.0135 -0.61
65.0385 C5H5+ 1 65.0386 -0.56
69.0134 C4H2F+ 1 69.0135 -1.66
71.0291 C4H4F+ 1 71.0292 -0.21
73.0084 C3H2FO+ 1 73.0084 0.01
74.0151 C6H2+ 1 74.0151 -0.43
75.0229 C6H3+ 1 75.0229 -0.62
79.0178 C5H3O+ 1 79.0178 -0.27
83.0291 C5H4F+ 1 83.0292 -0.42
89.0386 C7H5+ 1 89.0386 0.26
93.0335 C6H5O+ 2 93.0335 0.42
95.0292 C6H4F+ 1 95.0292 0.06
97.0448 C6H6F+ 1 97.0448 0.47
99.0241 C5H4FO+ 2 99.0241 0.31
102.0464 C8H6+ 1 102.0464 0.28
109.0449 C7H6F+ 1 109.0448 0.51
111.0441 C6H7O2+ 2 111.0441 0.58
112.032 C6H5FO+ 2 112.0319 0.76
113.0397 C6H6FO+ 2 113.0397 -0.17
115.0543 C9H7+ 1 115.0542 0.72
123.0242 C7H4FO+ 2 123.0241 0.9
123.0352 C6H4FN2+ 1 123.0353 -0.67
124.0324 C4H8ClFN+ 2 124.0324 0.31
125.0155 C7H6Cl+ 1 125.0153 1.57
128.0619 C10H8+ 1 128.0621 -1.26
129.0447 C8H5N2+ 1 129.0447 -0.5
129.0699 C10H9+ 1 129.0699 -0.13
133.0447 C9H6F+ 1 133.0448 -0.71
146.0526 C10H7F+ 1 146.0526 -0.14
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
50.0151 3255737.2 12
51.0229 2001245.9 7
53.0022 4300561.5 16
55.0178 647420.5 2
57.0135 326050.4 1
65.0385 1107361.1 4
69.0134 753301.6 2
71.0291 17944846 68
73.0084 1081255.8 4
74.0151 12855657 49
75.0229 93799240 360
79.0178 5971133.5 22
83.0291 1250675.1 4
89.0386 550564.7 2
93.0335 4766310.5 18
95.0292 36929376 141
97.0448 363293 1
99.0241 3473233 13
102.0464 517484.9 1
109.0449 3963488.5 15
111.0441 2521093.8 9
112.032 734105.7 2
113.0397 125592648 482
115.0543 1667273 6
123.0242 124524328 478
123.0352 259997984 999
124.0324 2056771 7
125.0155 696503.1 2
128.0619 739682 2
129.0447 473008 1
129.0699 476601.2 1
133.0447 460369.3 1
146.0526 1306768.6 5
//
