ACCESSION: MSBNK-Waters-WA002984
RECORD_TITLE: Buspirone; LC-ESI-Q; MS; POS; 75 V, 90 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 75 V, 90 V

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

PK$SPLASH: splash10-00di-0910000000-084eab15a86684e2965d
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  107 8 8
  109 121 121
  110 8 8
  120 8 8
  122 999 999
  123 110 110
  124 16 16
  140 31 31
  148 172 172
  150 208 208
  151 12 12
  152 145 145
  153 12 12
  165 8 8
  168 71 71
  180 74 74
  181 8 8
  222 125 125
  223 12 12
  265 94 94
  266 12 12
  343 8 8
  386 145 145
  387 27 27
//