ACCESSION: MSBNK-LCSB-LU052002
RECORD_TITLE: Buspirone; LC-ESI-QFT; MS2; CE: 30; 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 6951
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6950
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 37841291.5
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$SPLASH: splash10-000i-0309000000-fcc677567ca0e7d558e6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  122.0711 C6H8N3+ 2 122.0713 -1.15
  148.0867 C8H10N3+ 2 148.0869 -1.38
  150.1025 C8H12N3+ 2 150.1026 -0.81
  152.1068 C9H14NO+ 2 152.107 -0.94
  165.1134 C8H13N4+ 2 165.1135 -0.72
  168.1016 C9H14NO2+ 2 168.1019 -1.78
  180.1017 C10H14NO2+ 2 180.1019 -0.98
  198.1123 C8H14N4O2+ 2 198.1111 5.67
  219.16 C12H19N4+ 2 219.1604 -1.82
  222.1487 C13H20NO2+ 2 222.1489 -0.92
  265.1908 C15H25N2O2+ 2 265.1911 -1.13
  291.2066 C17H27N2O2+ 2 291.2067 -0.38
  343.2128 C19H27N4O2+ 1 343.2129 -0.21
  386.2547 C21H32N5O2+ 1 386.2551 -0.8
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  122.0711 7151552.5 305
  148.0867 327080.4 13
  150.1025 952902.2 40
  152.1068 122053 5
  165.1134 24851.6 1
  168.1016 106021.8 4
  180.1017 137536.2 5
  198.1123 70086.7 2
  219.16 66810.9 2
  222.1487 900117.4 38
  265.1908 563171.6 24
  291.2066 59407.5 2
  343.2128 79340.3 3
  386.2547 23371888 999
//