ACCESSION: MSBNK-LCSB-LU058805
RECORD_TITLE: Haloperidol; LC-ESI-QFT; MS2; CE: 75; 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 7639
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7638
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 21511219
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$SPLASH: splash10-00di-0900000000-8e4be0c194bf60b8670b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0496 C3H6N+ 1 56.0495 1.53
  71.0291 C4H4F+ 1 71.0292 -0.4
  74.015 C6H2+ 1 74.0151 -1.82
  75.0228 C6H3+ 1 75.0229 -1.21
  79.0178 C5H3O+ 3 79.0178 -0.49
  82.0651 C5H8N+ 2 82.0651 0.01
  93.0336 C6H5O+ 3 93.0335 0.72
  95.029 C6H4F+ 1 95.0292 -1.77
  99.024 C5H4FO+ 3 99.0241 -1.05
  109.0448 C7H6F+ 1 109.0448 0.33
  111.0439 C6H7O2+ 2 111.0441 -1.5
  113.0397 C6H6FO+ 3 113.0397 0.13
  115.0541 C9H7+ 2 115.0542 -1.27
  123.0243 C7H4FO+ 3 123.0241 1.86
  123.0332 C6H5NO2+ 1 123.0315 13.87
  125.0148 C7H6Cl+ 2 125.0153 -3.68
  135.0604 C9H8F+ 1 135.0605 -0.53
  137.0155 C8H6Cl+ 2 137.0153 2.07
  165.0711 C10H10FO+ 3 165.071 0.22
  173.0513 C9H11ClF+ 1 173.0528 -8.84
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  56.0496 22400.1 1
  71.0291 215423 9
  74.015 26004.2 1
  75.0228 175962.2 8
  79.0178 65779.6 3
  82.0651 22738.9 1
  93.0336 30007.7 1
  95.029 147873.1 6
  99.024 38585.7 1
  109.0448 150856.2 6
  111.0439 51306 2
  113.0397 1069486.6 49
  115.0541 36813.8 1
  123.0243 21718064 999
  123.0332 1092643.2 50
  125.0148 32769.8 1
  135.0604 51886.1 2
  137.0155 24047.5 1
  165.0711 892449.4 41
  173.0513 28724.4 1
//