ACCESSION: MSBNK-LCSB-LU020503
RECORD_TITLE: Pimozide; LC-ESI-QFT; MS2; CE: 45; 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 8255
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8253
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 45
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$FOCUSED_ION: PRECURSOR_INTENSITY 18231204
MS$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$SPLASH: splash10-054k-2922000000-98bbf60313304e0e6367
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 0.08
55.0542 C4H7+ 1 55.0542 0.12
56.0495 C3H6N+ 1 56.0495 -0.28
58.0652 C3H8N+ 1 58.0651 1.11
65.0386 C5H5+ 2 65.0386 0.3
67.0542 C5H7+ 2 67.0542 -0.14
68.0493 C4H6N+ 1 68.0495 -2.05
69.0699 C5H9+ 2 69.0699 -0.1
70.0651 C4H8N+ 1 70.0651 -0.51
80.0495 C5H6N+ 2 80.0495 0.8
82.0651 C5H8N+ 2 82.0651 0.29
83.0291 C5H4F+ 3 83.0292 -1.01
83.0729 C5H9N+ 2 83.073 -0.68
84.0808 C5H10N+ 2 84.0808 0.08
86.0963 C5H12N+ 2 86.0964 -0.93
96.0808 C6H10N+ 2 96.0808 -0.1
97.0886 C6H11N+ 2 97.0886 0.26
98.0964 C6H12N+ 2 98.0964 -0.02
107.0604 C6H7N2+ 2 107.0604 0.42
109.0448 C7H6F+ 3 109.0448 0.08
110.0964 C7H12N+ 2 110.0964 -0.4
111.1043 C7H13N+ 2 111.1043 0.4
112.1121 C7H14N+ 2 112.1121 -0.11
119.0602 C7H7N2+ 2 119.0604 -1.6
121.0449 C8H6F+ 3 121.0448 0.4
122.0964 C8H12N+ 2 122.0964 0.16
123.0605 C8H8F+ 3 123.0605 -0.02
124.1121 C8H14N+ 2 124.1121 -0.01
125.12 C8H15N+ 2 125.1199 0.57
126.1274 C8H16N+ 2 126.1277 -2.31
129.0699 C10H9+ 4 129.0699 -0.08
130.0651 C9H8N+ 2 130.0651 0.09
131.0729 C9H9N+ 2 131.073 -0.7
133.0448 C9H6F+ 3 133.0448 0.19
134.0472 C7H6N2O+ 1 134.0475 -2
134.0527 C9H7F+ 3 134.0526 0.89
135.0552 C7H7N2O+ 1 135.0553 -0.61
135.0605 C9H8F+ 3 135.0605 0.12
145.0652 C10H9O+ 3 145.0648 2.86
145.0758 C9H9N2+ 2 145.076 -1.37
146.0526 C10H7F+ 3 146.0526 -0.29
147.0605 C10H8F+ 3 147.0605 0.04
149.0761 C10H10F+ 3 149.0761 -0.12
155.0604 C10H7N2+ 2 155.0604 -0.12
159.0553 C9H7N2O+ 1 159.0553 0.31
173.0709 C10H9N2O+ 1 173.0709 -0.08
177.0698 C14H9+ 4 177.0699 -0.25
178.1028 C11H13FN+ 2 178.1027 0.87
183.0599 C8H7F2N3+ 3 183.0603 -1.98
186.0789 C11H10N2O+ 1 186.0788 0.71
187.0866 C11H11N2O+ 1 187.0866 -0.16
192.1184 C12H15FN+ 2 192.1183 0.59
197.0762 C14H10F+ 3 197.0761 0.3
201.1022 C12H13N2O+ 1 201.1022 -0.01
202.0587 C13H8F2+ 1 202.0589 -0.97
203.0666 C13H9F2+ 1 203.0667 -0.34
214.059 C14H8F2+ 1 214.0589 0.55
215.0667 C14H9F2+ 1 215.0667 0.3
217.0823 C14H11F2+ 1 217.0823 -0.14
218.1286 C12H16N3O+ 1 218.1288 -0.72
230.1288 C13H16N3O+ 1 230.1288 0.1
232.1493 C15H19FN+ 2 232.1496 -1.33
243.0979 C16H13F2+ 1 243.098 -0.18
274.1401 C17H18F2N+ 1 274.1402 -0.12
326.1715 C21H22F2N+ 1 326.1715 0.2
328.1871 C21H24F2N+ 1 328.1871 -0.05
366.1984 C27H26O+ 4 366.1978 1.55
460.2199 C28H28F2N3O+ 1 460.2195 0.91
462.2354 C28H30F2N3O+ 1 462.2351 0.52
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
53.0386 8780.8 1
55.0542 164840.9 37
56.0495 91841.6 20
58.0652 5773.2 1
65.0386 9221.3 2
67.0542 143499.7 32
68.0493 6486.7 1
69.0699 32167.8 7
70.0651 277882 63
80.0495 6077.6 1
82.0651 93245.4 21
83.0291 10586.8 2
83.0729 44328.4 10
84.0808 605879.8 137
86.0963 18860.1 4
96.0808 115310.7 26
97.0886 26813.7 6
98.0964 2795336.8 635
107.0604 8883.4 2
109.0448 4394938 999
110.0964 125616.1 28
111.1043 5494.3 1
112.1121 82736.2 18
119.0602 4453 1
121.0449 60069 13
122.0964 9699.7 2
123.0605 227780 51
124.1121 239070.7 54
125.12 32881.4 7
126.1274 8862.2 2
129.0699 11949.9 2
130.0651 22383.6 5
131.0729 10294.6 2
133.0448 16508.6 3
134.0472 7862.2 1
134.0527 5829.2 1
135.0552 309051.2 70
135.0605 207664.9 47
145.0652 18005.9 4
145.0758 34641.1 7
146.0526 19572.7 4
147.0605 3610797.8 820
149.0761 1322316.4 300
155.0604 32707.1 7
159.0553 4632.9 1
173.0709 2364076 537
177.0698 13811.1 3
178.1028 32251.8 7
183.0599 20386.2 4
186.0789 9935.4 2
187.0866 84346.7 19
192.1184 16666.3 3
197.0762 59748.4 13
201.1022 2144168.8 487
202.0587 5306.1 1
203.0666 568248.4 129
214.059 14504.3 3
215.0667 15311.4 3
217.0823 266536.8 60
218.1286 45221 10
230.1288 201287.6 45
232.1493 49556.6 11
243.0979 207153 47
274.1401 226660.1 51
326.1715 1158753.6 263
328.1871 2984227.2 678
366.1984 5765.7 1
460.2199 12278.1 2
462.2354 1000895 227
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