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
//