ACCESSION: MSBNK-LCSB-LU052004
RECORD_TITLE: Buspirone; 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 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 6914
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6912
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 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$CHROMATOGRAPHY: RETENTION_TIME 13.245 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 37937287.375
MS$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$SPLASH: splash10-00di-1900000000-da5c2210ab697489df58
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 0.07
54.0339 C3H4N+ 1 54.0338 1.34
55.0542 C4H7+ 1 55.0542 -0.66
56.0494 C3H6N+ 1 56.0495 -0.72
58.0651 C3H8N+ 1 58.0651 -0.18
60.0443 C2H6NO+ 1 60.0444 -0.86
67.0542 C5H7+ 1 67.0542 -1.04
68.0494 C4H6N+ 1 68.0495 -0.59
69.0699 C5H9+ 1 69.0699 0.45
70.065 C4H8N+ 1 70.0651 -1.18
72.0807 C4H10N+ 1 72.0808 -1.2
78.0338 C5H4N+ 1 78.0338 -0.13
79.029 C4H3N2+ 1 79.0291 -1.49
79.0541 C6H7+ 1 79.0542 -1.27
80.0494 C5H6N+ 1 80.0495 -0.78
81.0447 C4H5N2+ 1 81.0447 -0.1
81.0698 C6H9+ 1 81.0699 -0.36
83.0856 C6H11+ 1 83.0855 0.39
84.0444 C4H6NO+ 1 84.0444 -0.17
84.0807 C5H10N+ 1 84.0808 -0.54
86.0237 C3H4NO2+ 1 86.0237 0.53
93.0699 C7H9+ 1 93.0699 0.06
95.0604 C5H7N2+ 1 95.0604 -0.09
95.0855 C7H11+ 1 95.0855 -0.39
96.0444 C5H6NO+ 2 96.0444 -0.08
96.0555 C4H6N3+ 2 96.0556 -0.98
96.0808 C6H10N+ 1 96.0808 0.23
97.0396 C4H5N2O+ 2 97.0396 -0.19
97.1011 C7H13+ 1 97.1012 -0.33
98.0601 C5H8NO+ 2 98.06 0.28
98.0964 C6H12N+ 1 98.0964 -0.27
105.0446 C6H5N2+ 1 105.0447 -0.97
105.0698 C8H9+ 1 105.0699 -0.44
106.04 C5H4N3+ 2 106.04 -0.11
107.0605 C6H7N2+ 1 107.0604 1.4
107.0855 C8H11+ 1 107.0855 -0.65
108.0555 C5H6N3+ 2 108.0556 -1.37
109.0648 C7H9O+ 2 109.0648 0
109.1011 C8H13+ 1 109.1012 -0.28
110.0964 C7H12N+ 1 110.0964 0.06
119.0605 C7H7N2+ 1 119.0604 1.39
120.0556 C6H6N3+ 2 120.0556 0.16
121.076 C7H9N2+ 1 121.076 0.05
122.0712 C6H8N3+ 2 122.0713 -0.65
123.0803 C8H11O+ 2 123.0804 -1.48
124.112 C8H14N+ 1 124.1121 -0.8
126.0913 C7H12NO+ 2 126.0913 -0.12
131.06 C8H7N2+ 1 131.0604 -3.09
132.0556 C7H6N3+ 2 132.0556 0.1
133.0633 C7H7N3+ 2 133.0634 -0.91
134.0963 C9H12N+ 1 134.0964 -0.92
135.0802 C9H11O+ 2 135.0804 -1.87
136.0869 C7H10N3+ 2 136.0869 -0.38
140.1069 C8H14NO+ 2 140.107 -0.49
146.071 C8H8N3+ 2 146.0713 -2.17
148.0869 C8H10N3+ 2 148.0869 -0.45
149.0819 C7H9N4+ 2 149.0822 -1.64
150.1025 C8H12N3+ 2 150.1026 -0.31
151.0753 C9H11O2+ 2 151.0754 -0.53
152.1069 C9H14NO+ 2 152.107 -0.64
162.09 C8H10N4+ 2 162.09 -0.13
165.1135 C8H13N4+ 2 165.1135 0.11
168.1018 C9H14NO2+ 2 168.1019 -0.51
180.1018 C10H14NO2+ 2 180.1019 -0.55
194.1539 C12H20NO+ 2 194.1539 -0.37
198.1124 C8H14N4O2+ 2 198.1111 6.52
222.1487 C13H20NO2+ 2 222.1489 -0.57
265.1909 C15H25N2O2+ 2 265.1911 -0.55
343.2119 C19H27N4O2+ 1 343.2129 -2.87
386.2543 C21H32N5O2+ 1 386.2551 -1.82
PK$NUM_PEAK: 70
PK$PEAK: m/z int. rel.int.
53.0386 22151.8 1
54.0339 23008.1 1
55.0542 147974 7
56.0494 137628.1 7
58.0651 21827.1 1
60.0443 56669.5 2
67.0542 329400.6 17
68.0494 56365.6 2
69.0699 35562.9 1
70.065 61790.8 3
72.0807 368028.5 19
78.0338 24765.8 1
79.029 19713.2 1
79.0541 101689.9 5
80.0494 782799.8 41
81.0447 186239.6 9
81.0698 943393.2 49
83.0856 19692.5 1
84.0444 26779 1
84.0807 57205.7 3
86.0237 21049.4 1
93.0699 36687.2 1
95.0604 922331.3 48
95.0855 1158223.2 60
96.0444 147322.6 7
96.0555 207017.6 10
96.0808 52367.2 2
97.0396 267096.8 14
97.1011 29112.6 1
98.0601 98643.7 5
98.0964 1403775.6 73
105.0446 41354.2 2
105.0698 30674.1 1
106.04 99780 5
107.0605 33920.5 1
107.0855 134233.9 7
108.0555 63028.4 3
109.0648 1282388.4 67
109.1011 1647680.1 86
110.0964 92244 4
119.0605 53710 2
120.0556 137623 7
121.076 40659.4 2
122.0712 19049312 999
123.0803 857115.8 44
124.112 242804.5 12
126.0913 149189.2 7
131.06 42522.6 2
132.0556 23230.3 1
133.0633 191918.9 10
134.0963 80057.9 4
135.0802 84897.3 4
136.0869 51728.5 2
140.1069 1046288.3 54
146.071 20975.1 1
148.0869 3124537.5 163
149.0819 56811.4 2
150.1025 1885564.1 98
151.0753 59731.6 3
152.1069 2895280.5 151
162.09 73012.8 3
165.1135 26107.3 1
168.1018 1446395.1 75
180.1018 649782.4 34
194.1539 54016.5 2
198.1124 317301.2 16
222.1487 810610.8 42
265.1909 422150.6 22
343.2119 36459.9 1
386.2543 26062.5 1
//
