ACCESSION: MSBNK-LCSB-LU020502
RECORD_TITLE: Pimozide; LC-ESI-QFT; MS2; CE: 30; 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 205
COMMENT: DATASET 20200303_ENTACT_RP_MIX501
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8237
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8235
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Pimozide
CH$NAME: 3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-1H-benzimidazol-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C28H29F2N3O
CH$EXACT_MASS: 461.2279
CH$SMILES: FC1=CC=C(C=C1)C(CCCN1CCC(CC1)N1C(=O)NC2=C1C=CC=C2)C1=CC=C(F)C=C1
CH$IUPAC: InChI=1S/C28H29F2N3O/c29-22-11-7-20(8-12-22)25(21-9-13-23(30)14-10-21)4-3-17-32-18-15-24(16-19-32)33-27-6-2-1-5-26(27)31-28(33)34/h1-2,5-14,24-25H,3-4,15-19H2,(H,31,34)
CH$LINK: CAS
2062-78-4
CH$LINK: CHEBI
8212
CH$LINK: KEGG
D00560
CH$LINK: PUBCHEM
CID:16362
CH$LINK: INCHIKEY
YVUQSNJEYSNKRX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
15520
AC$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 30
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$CHROMATOGRAPHY: RETENTION_TIME 15.883 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 462.2351
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 20905665.5
MS$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$SPLASH: splash10-03di-0001900000-f4c532d273f33e53ee27
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
84.0808 C5H10N+ 2 84.0808 -0.19
98.0964 C6H12N+ 2 98.0964 -0.25
109.0448 C7H6F+ 3 109.0448 -0.34
135.0552 C7H7N2O+ 1 135.0553 -0.95
135.0605 C9H8F+ 3 135.0605 0.12
147.0605 C10H8F+ 3 147.0605 0.04
149.0761 C10H10F+ 3 149.0761 -0.12
173.0709 C10H9N2O+ 1 173.0709 -0.25
201.1022 C12H13N2O+ 1 201.1022 -0.16
203.0665 C13H9F2+ 1 203.0667 -0.94
218.1287 C12H16N3O+ 1 218.1288 -0.37
230.1289 C13H16N3O+ 1 230.1288 0.5
243.0979 C16H13F2+ 1 243.098 -0.31
274.1401 C17H18F2N+ 1 274.1402 -0.45
326.1714 C21H22F2N+ 1 326.1715 -0.17
328.1871 C21H24F2N+ 2 328.1871 -0.14
462.2351 C28H30F2N3O+ 1 462.2351 -0.01
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
84.0808 69477.3 4
98.0964 216350.1 15
109.0448 215299.5 15
135.0552 38335 2
135.0605 17047.1 1
147.0605 231334.4 16
149.0761 134951.5 9
173.0709 126500.6 8
201.1022 1062388.6 74
203.0665 30161.7 2
218.1287 69254 4
230.1289 44561.8 3
243.0979 48475.5 3
274.1401 89869.7 6
326.1714 389274.7 27
328.1871 2204103.8 154
462.2351 14297539 999
//
