ACCESSION: MSBNK-LCSB-LU058806
RECORD_TITLE: Haloperidol; LC-ESI-QFT; MS2; CE: 90; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 588
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 7604
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7602
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
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$EXACT_MASS: 375.1401
CH$SMILES: OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1
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$LINK: CHEMSPIDER
3438
AC$INSTRUMENT: Q Exactive 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
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 14.655 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 376.1474
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 21769602
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-00di-0900000000-ed7e9b5a95a4cb18d4e8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0229 C4H3+ 1 51.0229 -0.38
53.0021 C3HO+ 2 53.0022 -0.99
55.0179 C3H3O+ 2 55.0178 0.32
71.0291 C4H4F+ 1 71.0292 -0.72
73.0084 C3H2FO+ 3 73.0084 -0.72
74.015 C6H2+ 1 74.0151 -1
75.0229 C6H3+ 1 75.0229 -0.6
79.0178 C5H3O+ 3 79.0178 -0.49
93.0335 C6H5O+ 3 93.0335 0.48
95.0291 C6H4F+ 1 95.0292 -0.81
97.0449 C6H6F+ 1 97.0448 1.22
99.024 C5H4FO+ 3 99.0241 -0.43
109.0448 C7H6F+ 1 109.0448 0.19
111.044 C6H7O2+ 3 111.0441 -0.12
113.0397 C6H6FO+ 3 113.0397 -0.21
115.0542 C9H7+ 3 115.0542 -0.61
123.0247 C4H7ClFN+ 3 123.0246 1.5
123.0328 C6H5NO2+ 1 123.0315 10.58
124.0325 C4H8ClFN+ 3 124.0324 0.84
125.015 C7H6Cl+ 2 125.0153 -2.4
129.0695 C10H9+ 3 129.0699 -2.98
135.0605 C9H8F+ 1 135.0605 0.26
137.0153 C8H6Cl+ 2 137.0153 0.4
146.0529 C10H7F+ 1 146.0526 2.1
165.071 C10H10FO+ 3 165.071 0.13
173.0512 C9H11ClF+ 1 173.0528 -9.11
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
51.0229 20424.2 1
53.0021 38456.2 2
55.0179 17961.7 1
71.0291 511835.6 32
73.0084 29867.4 1
74.015 67434.4 4
75.0229 600323 37
79.0178 156878.9 9
93.0335 64662.8 4
95.0291 355394.8 22
97.0449 21401.1 1
99.024 99751.7 6
109.0448 173190.6 10
111.044 140092.1 8
113.0397 2830196.8 179
115.0542 60376.8 3
123.0247 15789199 999
123.0328 3498462 221
124.0325 34865.5 2
125.015 39531 2
129.0695 25431.4 1
135.0605 21150.2 1
137.0153 20726.5 1
146.0529 24765.1 1
165.071 130094.6 8
173.0512 16642.3 1
//
