ACCESSION: MSBNK-LCSB-LU020506
RECORD_TITLE: Pimozide; 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 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 8187
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8184
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 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$CHROMATOGRAPHY: RETENTION_TIME 15.883 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 24998914.5
MS$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$SPLASH: splash10-0a4i-2900000000-d38c1a5518d8c5846fef
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.52
53.0386 C4H5+ 1 53.0386 0.65
54.0338 C3H4N+ 1 54.0338 0.22
55.0542 C4H7+ 1 55.0542 0.25
56.0495 C3H6N+ 1 56.0495 -0.08
57.0134 C3H2F+ 1 57.0135 -1
57.0699 C4H9+ 1 57.0699 0.91
58.0652 C3H8N+ 1 58.0651 0.65
59.0291 C3H4F+ 1 59.0292 -0.95
63.0228 FH2N3+ 2 63.0227 1.55
65.0386 C5H5+ 2 65.0386 -0.4
67.0416 C4H5N+ 1 67.0417 -0.56
67.0542 C5H7+ 2 67.0542 -0.37
68.0495 C4H6N+ 1 68.0495 -0.03
69.0572 C4H7N+ 1 69.0573 -0.83
69.0699 C5H9+ 2 69.0699 -0.32
70.0651 C4H8N+ 1 70.0651 -0.51
75.0228 CH2FN3+ 2 75.0227 1.29
79.0543 C6H7+ 3 79.0542 0.88
80.0495 C5H6N+ 2 80.0495 0.03
81.0572 C5H7N+ 1 81.0573 -1.14
81.0698 C6H9+ 3 81.0699 -0.7
82.0651 C5H8N+ 2 82.0651 0.2
83.0291 C5H4F+ 3 83.0292 -0.18
83.0729 C5H9N+ 2 83.073 -0.22
84.0808 C5H10N+ 2 84.0808 -0.01
89.0385 C7H5+ 3 89.0386 -0.47
90.0338 C6H4N+ 2 90.0338 0.01
91.0542 C7H7+ 3 91.0542 0.16
92.0494 C6H6N+ 2 92.0495 -0.29
93.0574 C6H7N+ 2 93.0573 0.63
94.065 C6H8N+ 2 94.0651 -1.06
95.0492 C6H7O+ 3 95.0491 0.33
95.073 C6H9N+ 2 95.073 0.59
96.0808 C6H10N+ 2 96.0808 -0.18
97.0449 C6H6F+ 3 97.0448 0.52
97.0886 C6H11N+ 2 97.0886 -0.06
98.0964 C6H12N+ 2 98.0964 0.06
101.0386 C8H5+ 4 101.0386 0.58
103.0542 C8H7+ 4 103.0542 -0.09
104.0495 C7H6N+ 2 104.0495 0.56
105.0448 C6H5N2+ 2 105.0447 0.77
107.0604 C6H7N2+ 2 107.0604 0.13
108.0809 C7H10N+ 2 108.0808 1.35
109.0448 C7H6F+ 3 109.0448 0.01
110.0964 C7H12N+ 2 110.0964 -0.33
115.0542 C9H7+ 4 115.0542 0.04
117.0572 C8H7N+ 2 117.0573 -0.44
118.0651 C8H8N+ 2 118.0651 -0.26
119.0492 C8H7O+ 3 119.0491 0.73
119.0604 C7H7N2+ 2 119.0604 0.06
121.0448 C8H6F+ 3 121.0448 -0.17
122.0964 C8H12N+ 2 122.0964 -0.09
123.0605 C8H8F+ 3 123.0605 0.1
124.1121 C8H14N+ 2 124.1121 0.23
127.0542 C10H7+ 4 127.0542 0.16
128.0494 C9H6N+ 2 128.0495 -0.2
128.062 C10H8+ 4 128.0621 -0.46
129.0447 C8H5N2+ 2 129.0447 -0.04
129.0699 C10H9+ 4 129.0699 -0.08
130.0651 C9H8N+ 2 130.0651 0.09
131.0611 C5H8FN2O+ 2 131.0615 -3.23
131.0729 C9H9N+ 2 131.073 -0.12
133.0448 C9H6F+ 3 133.0448 -0.16
134.0474 C7H6N2O+ 1 134.0475 -0.41
134.0527 C9H7F+ 3 134.0526 0.78
135.0553 C7H7N2O+ 1 135.0553 -0.04
135.0606 C9H8F+ 3 135.0605 0.8
144.0682 C9H8N2+ 2 144.0682 0.08
145.0651 C10H9O+ 3 145.0648 1.91
145.0759 C9H9N2+ 2 145.076 -0.63
146.0527 C10H7F+ 3 146.0526 0.23
146.0597 C9H8NO+ 1 146.06 -2.55
147.0605 C10H8F+ 3 147.0605 0.46
148.0756 C9H10NO+ 1 148.0757 -0.93
149.0761 C10H10F+ 3 149.0761 0.08
155.0603 C10H7N2+ 2 155.0604 -0.41
156.0442 C10H6NO+ 1 156.0444 -1.43
158.0475 C9H6N2O+ 1 158.0475 0.1
159.0918 C10H11N2+ 2 159.0917 1.02
169.065 C12H9O+ 3 169.0648 1.25
170.0526 C12H7F+ 3 170.0526 -0.37
171.0551 C10H7N2O+ 1 171.0553 -0.83
172.0632 C10H8N2O+ 1 172.0631 0.79
173.0709 C10H9N2O+ 1 173.0709 -0.17
176.0619 C9H7FN3+ 4 176.0619 0.42
177.0696 C9H8FN3+ 4 177.0697 -0.16
183.0605 C13H8F+ 3 183.0605 0.02
185.0705 C11H9N2O+ 1 185.0709 -2.53
187.0866 C11H11N2O+ 1 187.0866 -0.08
188.0428 C12H6F2+ 1 188.0432 -2.17
195.0608 C14H8F+ 3 195.0605 1.58
196.0683 C14H9F+ 3 196.0683 -0.04
197.0761 C14H10F+ 3 197.0761 -0.24
201.0511 C13H7F2+ 1 201.051 0.13
202.0588 C13H8F2+ 1 202.0589 -0.07
203.0667 C13H9F2+ 1 203.0667 -0.04
214.0584 C14H8F2+ 1 214.0589 -2.16
215.0671 C14H9F2+ 1 215.0667 1.93
PK$NUM_PEAK: 99
PK$PEAK: m/z int. rel.int.
53.0022 28599.8 3
53.0386 95399.6 11
54.0338 17432.3 2
55.0542 850223.1 106
56.0495 199465.6 24
57.0134 53822 6
57.0699 9397 1
58.0652 17996.1 2
59.0291 33546.3 4
63.0228 39451.5 4
65.0386 113457.8 14
67.0416 39380.6 4
67.0542 248147.7 30
68.0495 64764.5 8
69.0572 43388 5
69.0699 51171.3 6
70.0651 386694.7 48
75.0228 24207.9 3
79.0543 12268 1
80.0495 122970.5 15
81.0572 23060.7 2
81.0698 11921.3 1
82.0651 219562.7 27
83.0291 773871.3 96
83.0729 62763.3 7
84.0808 175500.6 21
89.0385 69397 8
90.0338 17198.7 2
91.0542 70105.2 8
92.0494 94141.9 11
93.0574 24156.8 3
94.065 36871.8 4
95.0492 135727.9 16
95.073 22369.1 2
96.0808 213268.4 26
97.0449 15431.4 1
97.0886 21781.9 2
98.0964 280756.8 35
101.0386 16079.9 2
103.0542 889638.8 111
104.0495 16207.4 2
105.0448 58895.9 7
107.0604 140586.6 17
108.0809 11872.3 1
109.0448 8003855.5 999
110.0964 254884.2 31
115.0542 109239.5 13
117.0572 20843.2 2
118.0651 110506.9 13
119.0492 42093.8 5
119.0604 133495.5 16
121.0448 226968.7 28
122.0964 61652.6 7
123.0605 175246.3 21
124.1121 127397.7 15
127.0542 86399.5 10
128.0494 76757.2 9
128.062 50169 6
129.0447 118981.2 14
129.0699 64267.6 8
130.0651 673256.9 84
131.0611 24689.5 3
131.0729 356095.4 44
133.0448 89862 11
134.0474 21093.2 2
134.0527 110287.4 13
135.0553 216238.9 26
135.0606 152339.7 19
144.0682 10299 1
145.0651 240103.2 29
145.0759 428543.5 53
146.0527 504793.9 63
146.0597 47961.1 5
147.0605 345303.5 43
148.0756 11377.7 1
149.0761 170706.9 21
155.0603 363000.6 45
156.0442 19844.9 2
158.0475 169901.4 21
159.0918 9333.1 1
169.065 16119 2
170.0526 41315.5 5
171.0551 69190.2 8
172.0632 42195.2 5
173.0709 367049.4 45
176.0619 85900.8 10
177.0696 67149.1 8
183.0605 1794315.5 223
185.0705 10263 1
187.0866 87690 10
188.0428 33900.6 4
195.0608 16607.9 2
196.0683 161594.1 20
197.0761 44488.3 5
201.0511 534013.8 66
202.0588 105241.9 13
203.0667 191970.5 23
214.0584 34392.3 4
215.0671 8485.6 1
//
