ACCESSION: MSBNK-LCSB-LU020504
RECORD_TITLE: Pimozide; LC-ESI-QFT; MS2; CE: 60; 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 8218
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8216
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 60
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$FOCUSED_ION: PRECURSOR_INTENSITY 18982777
MS$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$SPLASH: splash10-0a4j-2900000000-30a4f9f824b4a4a61862
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.45
53.0385 C4H5+ 1 53.0386 -0.57
55.0542 C4H7+ 1 55.0542 -0.37
56.0495 C3H6N+ 1 56.0495 -0.15
57.0699 C4H9+ 1 57.0699 -0.16
58.0651 C3H8N+ 1 58.0651 -0.86
65.0385 C5H5+ 2 65.0386 -0.52
67.0542 C5H7+ 2 67.0542 -0.94
68.0494 C4H6N+ 1 68.0495 -1.37
69.0572 C4H7N+ 1 69.0573 -1.6
69.0698 C5H9+ 2 69.0699 -0.98
70.0651 C4H8N+ 1 70.0651 -0.95
80.0495 C5H6N+ 2 80.0495 -0.06
81.0573 C5H7N+ 2 81.0573 -0.57
82.0651 C5H8N+ 2 82.0651 -0.73
83.0291 C5H4F+ 3 83.0292 -0.82
83.0729 C5H9N+ 2 83.073 -0.59
84.0807 C5H10N+ 2 84.0808 -0.47
86.0963 C5H12N+ 2 86.0964 -1.11
89.0387 C7H5+ 3 89.0386 1.33
92.0494 C6H6N+ 2 92.0495 -0.29
94.065 C6H8N+ 2 94.0651 -1.3
95.073 C6H9N+ 2 95.073 0.59
96.0807 C6H10N+ 2 96.0808 -0.65
97.0886 C6H11N+ 2 97.0886 0.02
98.0964 C6H12N+ 2 98.0964 -0.41
103.0542 C8H7+ 4 103.0542 -0.61
107.0603 C6H7N2+ 2 107.0604 -0.79
108.0809 C7H10N+ 2 108.0808 0.78
109.0448 C7H6F+ 3 109.0448 -0.41
110.0963 C7H12N+ 2 110.0964 -0.88
111.1042 C7H13N+ 2 111.1043 -0.7
112.112 C7H14N+ 2 112.1121 -0.65
115.0543 C9H7+ 4 115.0542 0.5
117.0698 C4H8FN3+ 4 117.0697 0.79
118.0649 C8H8N+ 2 118.0651 -1.88
119.0604 C7H7N2+ 2 119.0604 0.19
121.0447 C8H6F+ 3 121.0448 -0.48
122.0963 C8H12N+ 2 122.0964 -0.65
123.0604 C8H8F+ 3 123.0605 -0.58
124.112 C8H14N+ 2 124.1121 -0.51
125.1198 C8H15N+ 2 125.1199 -0.77
126.1278 C8H16N+ 2 126.1277 0.72
128.062 C10H8+ 4 128.0621 -0.58
130.0651 C9H8N+ 2 130.0651 -0.03
131.0729 C9H9N+ 2 131.073 -0.47
133.0448 C9H6F+ 3 133.0448 -0.04
134.0471 C7H6N2O+ 1 134.0475 -2.69
134.0526 C9H7F+ 3 134.0526 -0.24
135.0552 C7H7N2O+ 1 135.0553 -0.72
135.0604 C9H8F+ 3 135.0605 -0.44
145.065 C10H9O+ 3 145.0648 1.39
145.0759 C9H9N2+ 2 145.076 -0.95
146.0526 C10H7F+ 3 146.0526 -0.4
146.0596 C9H8NO+ 1 146.06 -3.18
147.0604 C10H8F+ 3 147.0605 -0.37
149.076 C10H10F+ 3 149.0761 -0.64
155.0602 C10H7N2+ 2 155.0604 -0.81
158.0474 C9H6N2O+ 1 158.0475 -0.19
161.0709 C9H9N2O+ 1 161.0709 -0.04
171.0549 C10H7N2O+ 1 171.0553 -2.35
172.063 C10H8N2O+ 1 172.0631 -0.45
173.0708 C10H9N2O+ 1 173.0709 -0.52
176.0619 C9H7FN3+ 4 176.0619 0.51
177.0697 C9H8FN3+ 4 177.0697 0.19
178.1025 C11H13FN+ 2 178.1027 -0.85
183.0603 C8H7F2N3+ 3 183.0603 0.36
186.0786 C11H10N2O+ 1 186.0788 -0.93
187.0865 C11H11N2O+ 1 187.0866 -0.73
192.1184 C12H15FN+ 2 192.1183 0.59
196.0682 C14H9F+ 3 196.0683 -0.35
197.076 C14H10F+ 3 197.0761 -0.47
201.051 C13H7F2+ 1 201.051 -0.02
201.1021 C12H13N2O+ 1 201.1022 -0.54
202.0589 C13H8F2+ 1 202.0589 0.24
203.0665 C13H9F2+ 1 203.0667 -0.71
211.0668 C13H8FN2+ 2 211.0666 1.05
214.0588 C14H8F2+ 1 214.0589 -0.09
215.0668 C14H9F2+ 1 215.0667 0.58
217.0822 C14H11F2+ 1 217.0823 -0.63
228.0745 C15H10F2+ 1 228.0745 -0.04
230.1284 C13H16N3O+ 1 230.1288 -1.49
232.1493 C15H19FN+ 2 232.1496 -1.26
243.0978 C16H13F2+ 1 243.098 -0.62
274.1395 C17H18F2N+ 1 274.1402 -2.57
326.1714 C21H22F2N+ 2 326.1715 -0.36
328.187 C21H24F2N+ 2 328.1871 -0.51
PK$NUM_PEAK: 87
PK$PEAK: m/z int. rel.int.
53.0022 11185.5 1
53.0385 25082.8 3
55.0542 628650.8 77
56.0495 226323.3 27
57.0699 12712 1
58.0651 14964.1 1
65.0385 44617.7 5
67.0542 350161 43
68.0494 28601.3 3
69.0572 18866.1 2
69.0698 80754 9
70.0651 732362.1 90
80.0495 31482.8 3
81.0573 16878 2
82.0651 248004.8 30
83.0291 79450.8 9
83.0729 116635 14
84.0807 552860.7 68
86.0963 14403.1 1
89.0387 9761 1
92.0494 14565.4 1
94.065 12601.2 1
95.073 19314.1 2
96.0807 314342.2 38
97.0886 65273.1 8
98.0964 2288000.5 281
103.0542 250304.1 30
107.0603 41357.9 5
108.0809 14649.2 1
109.0448 8110599 999
110.0963 399148.4 49
111.1042 8476.1 1
112.112 64421.9 7
115.0543 17572.9 2
117.0698 8401.4 1
118.0649 17148.5 2
119.0604 48627.2 5
121.0447 292521.4 36
122.0963 68191.2 8
123.0604 494156.9 60
124.112 337429.5 41
125.1198 17395.3 2
126.1278 9584.4 1
128.062 8635.1 1
130.0651 242592.5 29
131.0729 161593.5 19
133.0448 32052.2 3
134.0471 15935.1 1
134.0526 40379 4
135.0552 408109.6 50
135.0604 319743.1 39
145.065 156359 19
145.0759 266297.2 32
146.0526 138588.6 17
146.0596 13353.7 1
147.0604 2872658 353
149.076 1418601.5 174
155.0602 222581.3 27
158.0474 27948.1 3
161.0709 12241 1
171.0549 21771.4 2
172.063 16843.4 2
173.0708 2912230.8 358
176.0619 12265.4 1
177.0697 89141.9 10
178.1025 17539.5 2
183.0603 352689.2 43
186.0786 10615.2 1
187.0865 228425.3 28
192.1184 12892.1 1
196.0682 38388.8 4
197.076 214314.5 26
201.051 82322.2 10
201.1021 365999.5 45
202.0589 51531.1 6
203.0665 1118327.2 137
211.0668 8686.5 1
214.0588 22423.2 2
215.0668 37267 4
217.0822 198466.4 24
228.0745 9396.1 1
230.1284 57866.3 7
232.1493 24177 2
243.0978 25591.8 3
274.1395 21485.6 2
326.1714 229780.5 28
328.187 140657.3 17
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