ACCESSION: MSBNK-LCSB-LU020505
RECORD_TITLE: Pimozide; 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 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 8258
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8257
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 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$CHROMATOGRAPHY: RETENTION_TIME 15.883 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 22130702.5
MS$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$SPLASH: splash10-0a4i-2900000000-ad75f827d832f90e56e1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.45
53.0386 C4H5+ 1 53.0386 0.8
54.0338 C3H4N+ 1 54.0338 -0.28
55.0542 C4H7+ 1 55.0542 0.19
56.0495 C3H6N+ 1 56.0495 0.19
57.0135 C3H2F+ 1 57.0135 -0.87
57.0699 C4H9+ 1 57.0699 -0.03
58.0652 C3H8N+ 1 58.0651 0.52
59.0292 C3H4F+ 1 59.0292 0.14
65.0386 C5H5+ 2 65.0386 -0.29
67.0416 C4H5N+ 1 67.0417 -0.45
67.0542 C5H7+ 2 67.0542 -0.37
68.0495 C4H6N+ 1 68.0495 -0.25
69.0573 C4H7N+ 1 69.0573 -0.5
69.0698 C5H9+ 2 69.0699 -0.76
70.0651 C4H8N+ 1 70.0651 -0.51
77.0385 CH4FN3+ 2 77.0384 1.15
79.0542 C6H7+ 3 79.0542 0.01
80.0494 C5H6N+ 2 80.0495 -0.63
81.0573 C5H7N+ 2 81.0573 -0.29
81.0699 C6H9+ 3 81.0699 -0.33
82.0651 C5H8N+ 2 82.0651 -0.08
83.0291 C5H4F+ 3 83.0292 -0.36
83.0729 C5H9N+ 2 83.073 -0.5
84.0808 C5H10N+ 2 84.0808 0.17
89.0385 C7H5+ 3 89.0386 -0.9
91.0542 C7H7+ 3 91.0542 -0.6
92.0495 C6H6N+ 2 92.0495 0.04
94.0651 C6H8N+ 2 94.0651 0.07
95.0491 C6H7O+ 3 95.0491 0
95.073 C6H9N+ 2 95.073 0.83
96.0808 C6H10N+ 2 96.0808 -0.02
97.0886 C6H11N+ 2 97.0886 -0.37
98.0964 C6H12N+ 2 98.0964 0.06
103.0542 C8H7+ 4 103.0542 -0.09
105.0449 C6H5N2+ 2 105.0447 1.21
107.0604 C6H7N2+ 2 107.0604 0.35
108.0807 C7H10N+ 2 108.0808 -0.84
109.0448 C7H6F+ 3 109.0448 0.08
110.0964 C7H12N+ 2 110.0964 -0.54
112.1121 C7H14N+ 2 112.1121 0.1
115.0542 C9H7+ 4 115.0542 0.11
117.0574 C8H7N+ 2 117.0573 0.99
117.0694 C4H8FN3+ 4 117.0697 -2.01
118.0652 C8H8N+ 2 118.0651 0.51
119.0492 C8H7O+ 3 119.0491 0.47
119.0604 C7H7N2+ 2 119.0604 0.25
121.0448 C8H6F+ 3 121.0448 0.09
122.0965 C8H12N+ 2 122.0964 0.22
123.0604 C8H8F+ 3 123.0605 -0.15
124.1121 C8H14N+ 2 124.1121 0.17
127.0542 C10H7+ 4 127.0542 -0.26
128.0496 C9H6N+ 2 128.0495 1.11
128.0623 C10H8+ 4 128.0621 1.68
129.0448 C8H5N2+ 2 129.0447 0.79
129.0699 C10H9+ 4 129.0699 0.04
130.0652 C9H8N+ 2 130.0651 0.32
131.0613 C5H8FN2O+ 2 131.0615 -1.71
131.0729 C9H9N+ 2 131.073 -0.12
133.0448 C9H6F+ 3 133.0448 -0.16
134.0472 C7H6N2O+ 1 134.0475 -2.23
135.0552 C7H7N2O+ 1 135.0553 -0.5
135.0605 C9H8F+ 3 135.0605 0.12
145.0651 C10H9O+ 3 145.0648 2.33
145.0759 C9H9N2+ 2 145.076 -0.74
146.0527 C10H7F+ 3 146.0526 0.44
146.0597 C9H8NO+ 1 146.06 -2.14
147.0605 C10H8F+ 3 147.0605 0.14
148.0757 C9H10NO+ 1 148.0757 -0.01
149.0761 C10H10F+ 3 149.0761 -0.02
155.0603 C10H7N2+ 2 155.0604 -0.22
156.0443 C10H6NO+ 1 156.0444 -0.74
158.0475 C9H6N2O+ 1 158.0475 0.29
159.0915 C10H11N2+ 2 159.0917 -1.28
170.0527 C12H7F+ 3 170.0526 0.17
171.0549 C10H7N2O+ 1 171.0553 -2.17
172.0629 C10H8N2O+ 1 172.0631 -1.52
173.071 C10H9N2O+ 1 173.0709 0.1
177.0698 C14H9+ 4 177.0699 -0.25
183.0605 C13H8F+ 3 183.0605 0.1
184.0685 C13H9F+ 3 184.0683 1.28
185.071 C11H9N2O+ 1 185.0709 0.44
187.0866 C11H11N2O+ 1 187.0866 0.16
188.0428 C12H6F2+ 1 188.0432 -2.17
195.0604 C14H8F+ 3 195.0605 -0.38
196.0684 C14H9F+ 3 196.0683 0.43
197.0761 C14H10F+ 3 197.0761 -0.24
201.051 C13H7F2+ 1 201.051 -0.02
201.1021 C12H13N2O+ 1 201.1022 -0.46
202.0589 C13H8F2+ 1 202.0589 0.39
203.0666 C13H9F2+ 1 203.0667 -0.19
214.0591 C14H8F2+ 1 214.0589 1.05
215.0667 C14H9F2+ 1 215.0667 0.15
217.0826 C14H11F2+ 1 217.0823 1.12
228.0745 C15H10F2+ 1 228.0745 0.1
PK$NUM_PEAK: 95
PK$PEAK: m/z int. rel.int.
53.0022 17099.9 1
53.0386 53851.7 6
54.0338 9704.6 1
55.0542 873733.7 101
56.0495 235347.8 27
57.0135 22029 2
57.0699 13375.1 1
58.0652 23114.1 2
59.0292 11000.5 1
65.0386 71823.3 8
67.0416 27744.6 3
67.0542 347721.1 40
68.0495 53254.4 6
69.0573 36255.9 4
69.0698 79872 9
70.0651 664059.8 77
77.0385 13525.5 1
79.0542 9420 1
80.0494 73386.5 8
81.0573 26978.4 3
81.0699 10957.2 1
82.0651 239103.5 27
83.0291 290354.8 33
83.0729 97106.1 11
84.0808 306991.6 35
89.0385 27250.6 3
91.0542 23789.4 2
92.0495 44378.9 5
94.0651 26767.4 3
95.0491 45495.4 5
95.073 25454.2 2
96.0808 270304.2 31
97.0886 51789.4 6
98.0964 874749.3 102
103.0542 643256.1 75
105.0449 18778.1 2
107.0604 97734.5 11
108.0807 19237.3 2
109.0448 8564379 999
110.0964 344346.9 40
112.1121 21608 2
115.0542 56701.8 6
117.0574 9193.1 1
117.0694 10468.9 1
118.0652 57564 6
119.0492 10961.6 1
119.0604 105682.5 12
121.0448 339168.6 39
122.0965 84912.4 9
123.0604 407236.1 47
124.1121 196168.9 22
127.0542 55671.3 6
128.0496 33880.8 3
128.0623 21748.8 2
129.0448 50991.5 5
129.0699 103848.2 12
130.0652 571228.5 66
131.0613 19641.6 2
131.0729 373361.4 43
133.0448 43122.9 5
134.0472 18765.3 2
135.0552 320404.2 37
135.0605 252589 29
145.0651 273329.1 31
145.0759 531566.5 62
146.0527 314699.7 36
146.0597 37581.6 4
147.0605 1128772.9 131
148.0757 14157.3 1
149.0761 608679.4 70
155.0603 375633.9 43
156.0443 19114.2 2
158.0475 114375.4 13
159.0915 8584 1
170.0527 11771.5 1
171.0549 43307.4 5
172.0629 44133.3 5
173.071 1349390 157
177.0698 139636.2 16
183.0605 1209833.2 141
184.0685 9866.5 1
185.071 10502.4 1
187.0866 189129.7 22
188.0428 9382.3 1
195.0604 13890.8 1
196.0684 113291.5 13
197.0761 130223.5 15
201.051 270494.2 31
201.1021 50673.1 5
202.0589 90390.1 10
203.0666 697584.2 81
214.0591 26519.5 3
215.0667 24164.3 2
217.0826 28183.9 3
228.0745 9945.2 1
//
