ACCESSION: MSBNK-LCSB-LU052003
RECORD_TITLE: Buspirone; LC-ESI-QFT; MS2; CE: 45; 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 6947
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6945
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 39776191.125
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$SPLASH: splash10-00di-0910000000-f8b860f013d5ce77801f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0541 C5H7+ 1 67.0542 -2.18
  72.0807 C4H10N+ 1 72.0808 -1.09
  80.0494 C5H6N+ 1 80.0495 -0.78
  81.0447 C4H5N2+ 1 81.0447 0.18
  81.0698 C6H9+ 1 81.0699 -0.73
  95.0603 C5H7N2+ 1 95.0604 -0.65
  95.0855 C7H11+ 1 95.0855 -0.39
  96.0555 C4H6N3+ 2 96.0556 -0.82
  97.0396 C4H5N2O+ 2 97.0396 -0.5
  98.0964 C6H12N+ 1 98.0964 -0.27
  109.0648 C7H9O+ 2 109.0648 -0.21
  109.1012 C8H13+ 1 109.1012 0
  110.0964 C7H12N+ 1 110.0964 -0.01
  120.0554 C6H6N3+ 2 120.0556 -1.87
  122.0712 C6H8N3+ 2 122.0713 -0.9
  123.0802 C8H11O+ 2 123.0804 -2.22
  124.112 C8H14N+ 1 124.1121 -0.92
  136.087 C7H10N3+ 2 136.0869 0.52
  140.1069 C8H14NO+ 2 140.107 -0.49
  148.0868 C8H10N3+ 2 148.0869 -0.66
  150.1025 C8H12N3+ 2 150.1026 -0.41
  152.1069 C9H14NO+ 2 152.107 -0.74
  164.1058 C8H12N4+ 2 164.1056 1.11
  165.1135 C8H13N4+ 2 165.1135 0.11
  168.1018 C9H14NO2+ 2 168.1019 -0.6
  180.1018 C10H14NO2+ 2 180.1019 -0.72
  194.1537 C12H20NO+ 2 194.1539 -1.23
  198.1124 C8H14N4O2+ 2 198.1111 6.52
  212.128 C9H16N4O2+ 2 212.1268 5.79
  219.1603 C12H19N4+ 2 219.1604 -0.42
  222.1487 C13H20NO2+ 2 222.1489 -0.57
  265.1909 C15H25N2O2+ 2 265.1911 -0.67
  291.2064 C17H27N2O2+ 2 291.2067 -0.91
  343.213 C19H27N4O2+ 1 343.2129 0.42
  386.255 C21H32N5O2+ 1 386.2551 -0.16
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  67.0541 67420.2 2
  72.0807 125735.5 5
  80.0494 138890.6 5
  81.0447 37022.6 1
  81.0698 113114.5 4
  95.0603 184645.9 7
  95.0855 181882.8 7
  96.0555 31914.1 1
  97.0396 31903.8 1
  98.0964 595861 24
  109.0648 304586.5 12
  109.1012 563943.1 22
  110.0964 39593.6 1
  120.0554 44948.8 1
  122.0712 24716020 999
  123.0802 208977 8
  124.112 95739.6 3
  136.087 30994.3 1
  140.1069 366078.2 14
  148.0868 2468174.2 99
  150.1025 3057797.2 123
  152.1069 2209714 89
  164.1058 38772.8 1
  165.1135 89773.9 3
  168.1018 1323388.6 53
  180.1018 1070294.4 43
  194.1537 48641.2 1
  198.1124 446496.8 18
  212.128 30657 1
  219.1603 63091 2
  222.1487 2393996.8 96
  265.1909 2044086.6 82
  291.2064 134287.6 5
  343.213 186631.4 7
  386.255 2839840.5 114
//