ACCESSION: MSBNK-Waters-WA002297
RECORD_TITLE: Debrisoquin; LC-ESI-Q; MS; POS; 75 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 75 V

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

PK$SPLASH: splash10-014i-2900000000-23b2053027bfc61b2600
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  77 86 86
  79 165 165
  80 8 8
  89 47 47
  91 419 419
  92 31 31
  93 8 8
  95 16 16
  102 8 8
  103 90 90
  105 548 548
  106 47 47
  107 27 27
  115 999 999
  116 231 231
  117 364 364
  118 192 192
  119 165 165
  120 12 12
  130 12 12
  132 20 20
  134 188 188
  135 16 16
  140 86 86
  142 153 153
  143 20 20
  144 16 16
  159 24 24
  160 16 16
  176 43 43
//