ACCESSION: MSBNK-LCSB-LU052006
RECORD_TITLE: Buspirone; 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 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 6879
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6877
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 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$CHROMATOGRAPHY: RETENTION_TIME 13.245 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 33529373.53125
MS$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$SPLASH: splash10-007k-9600000000-93059ec3c80c74b915da
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
52.0182 C3H2N+ 1 52.0182 -0.32
53.0022 C3HO+ 1 53.0022 -0.27
53.0135 C2HN2+ 1 53.0134 1.76
53.0386 C4H5+ 1 53.0386 -0.21
54.0338 C3H4N+ 1 54.0338 -0.29
55.0179 C3H3O+ 1 55.0178 0.25
55.0542 C4H7+ 1 55.0542 -0.11
56.0495 C3H6N+ 1 56.0495 -0.11
58.0651 C3H8N+ 1 58.0651 -0.51
60.0444 C2H6NO+ 1 60.0444 -0.41
65.0385 C5H5+ 1 65.0386 -0.72
67.0542 C5H7+ 1 67.0542 -0.59
68.0494 C4H6N+ 1 68.0495 -0.92
68.997 C3HO2+ 1 68.9971 -1.53
69.0447 C3H5N2+ 1 69.0447 -0.69
69.0572 C4H7N+ 1 69.0573 -0.84
69.0698 C5H9+ 1 69.0699 -0.88
70.0287 C3H4NO+ 1 70.0287 -0.74
70.0651 C4H8N+ 1 70.0651 -0.86
71.0128 C3H3O2+ 1 71.0128 0.18
72.0807 C4H10N+ 1 72.0808 -0.88
78.0338 C5H4N+ 1 78.0338 -0.43
79.029 C4H3N2+ 1 79.0291 -0.33
79.0542 C6H7+ 1 79.0542 -0.4
80.0494 C5H6N+ 1 80.0495 -0.5
81.0448 C4H5N2+ 1 81.0447 0.37
81.0698 C6H9+ 1 81.0699 -0.36
82.0524 C4H6N2+ 1 82.0525 -1.26
82.065 C5H8N+ 1 82.0651 -1.11
83.0855 C6H11+ 1 83.0855 -0.25
84.0443 C4H6NO+ 1 84.0444 -0.62
84.0808 C5H10N+ 1 84.0808 -0.27
86.0237 C3H4NO2+ 1 86.0237 0.62
91.0542 C7H7+ 1 91.0542 0.02
93.0448 C5H5N2+ 1 93.0447 0.28
93.0699 C7H9+ 1 93.0699 0.3
94.0651 C6H8N+ 1 94.0651 0.03
95.0604 C5H7N2+ 1 95.0604 0.39
95.0855 C7H11+ 1 95.0855 -0.39
96.0444 C5H6NO+ 2 96.0444 -0.08
96.0556 C4H6N3+ 2 96.0556 -0.66
96.0808 C6H10N+ 1 96.0808 -0.01
97.0396 C4H5N2O+ 2 97.0396 -0.11
98.06 C5H8NO+ 2 98.06 -0.18
98.0964 C6H12N+ 1 98.0964 -0.35
104.0495 C7H6N+ 1 104.0495 0.13
105.0447 C6H5N2+ 1 105.0447 0.19
105.0698 C8H9+ 1 105.0699 -0.73
106.04 C5H4N3+ 2 106.04 0.32
106.0652 C7H8N+ 1 106.0651 0.7
107.0603 C6H7N2+ 1 107.0604 -0.24
107.0855 C8H11+ 1 107.0855 0.07
108.0556 C5H6N3+ 2 108.0556 -0.67
108.0808 C7H10N+ 1 108.0808 0.27
109.0648 C7H9O+ 2 109.0648 0
109.1011 C8H13+ 1 109.1012 -0.42
110.0599 C6H8NO+ 2 110.06 -1.6
110.0965 C7H12N+ 1 110.0964 0.61
111.0553 C5H7N2O+ 2 111.0553 0.06
114.0917 C6H12NO+ 2 114.0913 3.21
117.0696 C9H9+ 1 117.0699 -2.03
119.0604 C7H7N2+ 1 119.0604 0.43
120.0556 C6H6N3+ 2 120.0556 0.03
121.064 C6H7N3+ 2 121.0634 4.54
121.076 C7H9N2+ 1 121.076 0.05
122.0712 C6H8N3+ 2 122.0713 -0.46
123.0803 C8H11O+ 2 123.0804 -1.17
124.0505 C5H6N3O+ 2 124.0505 -0.13
124.1121 C8H14N+ 1 124.1121 -0.19
126.0914 C7H12NO+ 2 126.0913 0.3
131.0604 C8H7N2+ 1 131.0604 0.41
132.0555 C7H6N3+ 2 132.0556 -0.82
133.0634 C7H7N3+ 2 133.0634 -0.34
134.0711 C7H8N3+ 2 134.0713 -1.57
134.0964 C9H12N+ 1 134.0964 -0.01
135.0801 C9H11O+ 2 135.0804 -2.44
136.0867 C7H10N3+ 2 136.0869 -1.5
140.1069 C8H14NO+ 2 140.107 -0.49
146.0712 C8H8N3+ 2 146.0713 -0.19
147.0666 C7H7N4+ 2 147.0665 0.48
148.0869 C8H10N3+ 2 148.0869 -0.45
149.0822 C7H9N4+ 2 149.0822 0.2
150.0918 C9H12NO+ 2 150.0913 2.86
150.1026 C8H12N3+ 2 150.1026 0
151.0751 C9H11O2+ 2 151.0754 -1.84
152.1069 C9H14NO+ 2 152.107 -0.54
162.0898 C8H10N4+ 2 162.09 -1.08
168.1019 C9H14NO2+ 2 168.1019 0.03
PK$NUM_PEAK: 88
PK$PEAK: m/z int. rel.int.
52.0182 33354 4
53.0022 28696.5 4
53.0135 21303.5 3
53.0386 201931 28
54.0338 151920.8 21
55.0179 119941.6 17
55.0542 636123 90
56.0495 490076.8 69
58.0651 20278.2 2
60.0444 88932.9 12
65.0385 73816.3 10
67.0542 1727093.6 246
68.0494 282549 40
68.997 33116.5 4
69.0447 116663.9 16
69.0572 9046.8 1
69.0698 86942.7 12
70.0287 34972.4 4
70.0651 114972.7 16
71.0128 8086.2 1
72.0807 368197.5 52
78.0338 155941.2 22
79.029 70184.5 10
79.0542 949451.6 135
80.0494 2576436.2 367
81.0448 623774.9 89
81.0698 3562408.5 508
82.0524 12878 1
82.065 33024.6 4
83.0855 99578.2 14
84.0443 62357.9 8
84.0808 206184.5 29
86.0237 9396.6 1
91.0542 74986.4 10
93.0448 26115 3
93.0699 151098.4 21
94.0651 28621.3 4
95.0604 2326108.5 332
95.0855 2487436.2 355
96.0444 728911.5 104
96.0556 853919.9 121
96.0808 61637.9 8
97.0396 2204239 314
98.06 96775.8 13
98.0964 851362.9 121
104.0495 19560.7 2
105.0447 128504.6 18
105.0698 108492.7 15
106.04 176608 25
106.0652 21055.4 3
107.0603 43815.1 6
107.0855 150667 21
108.0556 179553.8 25
108.0808 37172.2 5
109.0648 2669115.5 381
109.1011 847456.1 121
110.0599 17873.1 2
110.0965 92418.7 13
111.0553 31256.7 4
114.0917 8015.4 1
117.0696 35546.3 5
119.0604 78592.1 11
120.0556 323728.2 46
121.064 8854.7 1
121.076 65982 9
122.0712 6996554 999
123.0803 596004.2 85
124.0505 10577.5 1
124.1121 93436.5 13
126.0914 114245.1 16
131.0604 95249.1 13
132.0555 104528.6 14
133.0634 443576.4 63
134.0711 20148.4 2
134.0964 55116.9 7
135.0801 33581.4 4
136.0867 21584.4 3
140.1069 257669.3 36
146.0712 45777.5 6
147.0666 18900.6 2
148.0869 896830.5 128
149.0822 7609.1 1
150.0918 12667.7 1
150.1026 221758.7 31
151.0751 33477.8 4
152.1069 223937.2 31
162.0898 15487.6 2
168.1019 71173.8 10
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