ACCESSION: MSBNK-Waters-WA002296
RECORD_TITLE: Debrisoquin; LC-ESI-Q; MS; POS; 90 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Debrisoquin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₀H₁₃N₃
CH$EXACT_MASS: 175.11095
CH$SMILES: NC(=N)N(C1)Cc(c2)c(ccc2)C1
CH$IUPAC: InChI=1S/C10H13N3/c11-10(12)13-6-5-8-3-1-2-4-9(8)7-13/h1-4H,5-7H2,(H3,11,12)
CH$LINK: CAS 1131-64-2
CH$LINK: INCHIKEY JWPGJSVJDAJRLW-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID7022885

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 10.390 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 90 V

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

PK$SPLASH: splash10-014i-6900000000-02312ea08f18e3a5e998
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  77 353 353
  79 215 215
  80 16 16
  89 302 302
  91 807 807
  92 59 59
  93 12 12
  95 47 47
  102 35 35
  103 118 118
  105 219 219
  106 27 27
  107 8 8
  113 27 27
  115 999 999
  116 243 243
  117 196 196
  118 294 294
  119 86 86
  127 8 8
  130 20 20
  132 16 16
  134 71 71
  140 90 90
  141 20 20
  142 43 43
  143 12 12
  144 8 8
  159 12 12
  176 74 74
  177 8 8
//