ACCESSION: MSBNK-Waters-WA002298
RECORD_TITLE: Debrisoquin; 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$NAME: Debrisoquin
CH$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 60 V

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

PK$SPLASH: splash10-067i-0900000000-8e2dc9af4adcfa29e21b
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  79 55 55
  91 165 165
  92 12 12
  103 31 31
  105 999 999
  106 82 82
  107 63 63
  108 8 8
  115 690 690
  117 823 823
  118 102 102
  119 192 192
  120 16 16
  130 8 8
  132 24 24
  134 932 932
  135 90 90
  140 55 55
  142 392 392
  143 43 43
  144 20 20
  159 137 137
  160 63 63
  176 125 125
  177 16 16
  183 8 8
//