ACCESSION: MSBNK-LCSB-LU052005
RECORD_TITLE: Buspirone; 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 520
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 6922
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6920
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Buspirone
CH$NAME: 8-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C21H31N5O2
CH$EXACT_MASS: 385.2478
CH$SMILES: O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)C1=NC=CC=N1
CH$IUPAC: InChI=1S/C21H31N5O2/c27-18-16-21(6-1-2-7-21)17-19(28)26(18)11-4-3-10-24-12-14-25(15-13-24)20-22-8-5-9-23-20/h5,8-9H,1-4,6-7,10-17H2
CH$LINK: CAS
36505-84-7
CH$LINK: CHEBI
3223
CH$LINK: KEGG
C06861
CH$LINK: PUBCHEM
CID:2477
CH$LINK: INCHIKEY
QWCRAEMEVRGPNT-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
2383
AC$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$CHROMATOGRAPHY: RETENTION_TIME 13.245 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 386.2551
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 37858154.5
MS$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$SPLASH: splash10-00di-5900000000-0e90801cc793d5f2fc34
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 0.15
54.0339 C3H4N+ 1 54.0338 0.56
55.0178 C3H3O+ 1 55.0178 -0.1
55.0542 C4H7+ 1 55.0542 0.24
56.0495 C3H6N+ 1 56.0495 -0.11
58.0651 C3H8N+ 1 58.0651 0.15
60.0444 C2H6NO+ 1 60.0444 -0.67
67.0542 C5H7+ 1 67.0542 -0.47
68.0494 C4H6N+ 1 68.0495 -0.7
68.9971 C3HO2+ 1 68.9971 -0.31
69.0446 C3H5N2+ 1 69.0447 -1.13
69.0573 C4H7N+ 1 69.0573 0.26
69.0698 C5H9+ 1 69.0699 -1.21
70.0651 C4H8N+ 1 70.0651 -0.86
72.0807 C4H10N+ 1 72.0808 -0.67
78.0338 C5H4N+ 1 78.0338 0.16
79.0289 C4H3N2+ 1 79.0291 -2.65
79.0542 C6H7+ 1 79.0542 -0.3
80.0494 C5H6N+ 1 80.0495 -0.4
81.0448 C4H5N2+ 1 81.0447 0.37
81.0699 C6H9+ 1 81.0699 -0.26
82.0651 C5H8N+ 1 82.0651 -0.18
83.0855 C6H11+ 1 83.0855 -0.35
84.0445 C4H6NO+ 1 84.0444 1.65
84.0808 C5H10N+ 1 84.0808 -0.18
86.0237 C3H4NO2+ 1 86.0237 0.62
91.0541 C7H7+ 1 91.0542 -0.99
93.0699 C7H9+ 1 93.0699 -0.19
94.0652 C6H8N+ 1 94.0651 0.27
95.0604 C5H7N2+ 1 95.0604 0.39
95.0855 C7H11+ 1 95.0855 -0.23
96.0444 C5H6NO+ 2 96.0444 0
96.0556 C4H6N3+ 2 96.0556 -0.51
96.0808 C6H10N+ 1 96.0808 -0.09
97.0396 C4H5N2O+ 2 97.0396 -0.03
97.1011 C7H13+ 1 97.1012 -0.49
98.0601 C5H8NO+ 2 98.06 0.59
98.0964 C6H12N+ 1 98.0964 -0.12
105.0447 C6H5N2+ 1 105.0447 -0.61
105.0698 C8H9+ 1 105.0699 -0.37
106.04 C5H4N3+ 2 106.04 0.25
106.0654 C7H8N+ 1 106.0651 2.72
107.0605 C6H7N2+ 1 107.0604 1.26
107.0855 C8H11+ 1 107.0855 -0.01
108.0556 C5H6N3+ 2 108.0556 -0.17
108.0809 C7H10N+ 1 108.0808 1.26
109.0648 C7H9O+ 2 109.0648 0.14
109.1012 C8H13+ 1 109.1012 -0.14
110.0965 C7H12N+ 1 110.0964 0.82
111.0554 C5H7N2O+ 2 111.0553 0.67
114.0915 C6H12NO+ 2 114.0913 1.2
117.0698 C9H9+ 1 117.0699 -0.6
119.0604 C7H7N2+ 1 119.0604 0.49
120.0556 C6H6N3+ 2 120.0556 -0.16
121.0759 C7H9N2+ 1 121.076 -0.71
122.0712 C6H8N3+ 2 122.0713 -0.4
123.0803 C8H11O+ 2 123.0804 -0.98
124.112 C8H14N+ 1 124.1121 -0.25
126.0913 C7H12NO+ 2 126.0913 -0.06
131.0602 C8H7N2+ 1 131.0604 -1.11
132.0556 C7H6N3+ 2 132.0556 -0.36
133.0634 C7H7N3+ 2 133.0634 -0.22
134.0711 C7H8N3+ 2 134.0713 -1.11
134.0965 C9H12N+ 1 134.0964 0.33
135.0803 C9H11O+ 2 135.0804 -1.31
136.0868 C7H10N3+ 2 136.0869 -0.72
140.107 C8H14NO+ 2 140.107 -0.16
146.0713 C8H8N3+ 2 146.0713 -0.08
148.0869 C8H10N3+ 2 148.0869 -0.45
149.082 C7H9N4+ 2 149.0822 -1.44
150.0913 C9H12NO+ 2 150.0913 -0.08
150.1025 C8H12N3+ 2 150.1026 -0.31
151.0753 C9H11O2+ 2 151.0754 -0.33
152.107 C9H14NO+ 2 152.107 -0.24
162.0898 C8H10N4+ 2 162.09 -1.17
168.1019 C9H14NO2+ 2 168.1019 -0.24
180.1019 C10H14NO2+ 2 180.1019 0.04
194.1538 C12H20NO+ 2 194.1539 -0.76
198.1131 C8H14N4O2+ 2 198.1111 9.75
222.1487 C13H20NO2+ 2 222.1489 -0.5
265.1915 C15H25N2O2+ 3 265.1911 1.63
PK$NUM_PEAK: 81
PK$PEAK: m/z int. rel.int.
53.0386 98217.6 7
54.0339 64851.1 4
55.0178 36855.2 2
55.0542 408000.8 31
56.0495 347434.5 26
58.0651 26231.6 2
60.0444 101440.1 7
67.0542 1075815.9 82
68.0494 136100.5 10
68.9971 15466.2 1
69.0446 50582.7 3
69.0573 13357.5 1
69.0698 91850.4 7
70.0651 91148 6
72.0807 483240.7 36
78.0338 67276.2 5
79.0289 34944.5 2
79.0542 392190.4 29
80.0494 1907540.5 145
81.0448 486868.3 37
81.0699 2444466.5 186
82.0651 24033.7 1
83.0855 74162.3 5
84.0445 51468.8 3
84.0808 156876.5 11
86.0237 29710.5 2
91.0541 34363.2 2
93.0699 101523.2 7
94.0652 26900.2 2
95.0604 1921643.1 146
95.0855 2362522.5 180
96.0444 434073.8 33
96.0556 548209.5 41
96.0808 57435.4 4
97.0396 1029400.9 78
97.1011 67051.1 5
98.0601 137798.3 10
98.0964 1301692 99
105.0447 83255.8 6
105.0698 87925.8 6
106.04 196294.5 14
106.0654 13456.7 1
107.0605 46543.4 3
107.0855 215892.4 16
108.0556 159566 12
108.0809 43786.8 3
109.0648 2533713 193
109.1012 1651897 125
110.0965 106182.3 8
111.0554 18007.1 1
114.0915 15432.6 1
117.0698 23988 1
119.0604 88239.2 6
120.0556 255593.1 19
121.0759 63395.5 4
122.0712 13100582 999
123.0803 1079244.9 82
124.112 205754.9 15
126.0913 189967.1 14
131.0602 115059 8
132.0556 65349.6 4
133.0634 436898.5 33
134.0711 14928.5 1
134.0965 81129.3 6
135.0803 88699.6 6
136.0868 33842.5 2
140.107 797001.8 60
146.0713 51203.6 3
148.0869 2123636.8 161
149.082 35660.4 2
150.0913 54532.2 4
150.1025 768934.8 58
151.0753 59798.5 4
152.107 1147728.9 87
162.0898 44885.6 3
168.1019 554228.9 42
180.1019 116489.7 8
194.1538 19469.4 1
198.1131 49261.3 3
222.1487 97970.3 7
265.1915 21985.3 1
//
