ACCESSION: MSBNK-Waters-WA002986
RECORD_TITLE: Buspirone; LC-ESI-Q; MS; POS; 60 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Buspirone
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₁H₃₁N₅O₂
CH$EXACT_MASS: 385.24778
CH$SMILES: c(c4)cnc(n4)N(C1)CCN(CCCCN(C(=O)2)C(=O)CC(C3)(CCC3)C2)C1
CH$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: INCHIKEY QWCRAEMEVRGPNT-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID2022707

AC$INSTRUMENT: ZQ, Waters
AC$INSTRUMENT_TYPE: LC-ESI-Q
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: RETENTION_TIME 12.830 min
AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C
AC$CHROMATOGRAPHY: SAMPLING_CONE 60 V

MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5

PK$SPLASH: splash10-00dr-0916000000-59f82a6f1cec95023ccf
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  109 16 16
  122 999 999
  123 67 67
  148 67 67
  150 145 145
  151 12 12
  152 43 43
  165 8 8
  168 25 25
  180 39 39
  219 8 8
  222 114 114
  223 12 12
  265 94 94
  266 8 8
  291 8 8
  343 8 8
  386 784 784
  387 153 153
  388 16 16
//