ACCESSION: MSBNK-Waters-WA002975
RECORD_TITLE: Molsidomine; 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$NAME: Molsidomine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₉H₁₄N₄O₄
CH$EXACT_MASS: 242.10150
CH$SMILES: CCOC([O-1])=Nc(o2)c[n+1](n2)N(C1)CCOC1
CH$IUPAC: InChI=1S/C9H14N4O4/c1-2-16-9(14)10-8-7-13(11-17-8)12-3-5-15-6-4-12/h7H,2-6H2,1H3
CH$LINK: CAS 25717-80-0
CH$LINK: INCHIKEY XLFWDASMENKTKL-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID0045171

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 11.100 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$SPLASH: splash10-0f7o-0590000000-837be5a9da051e32166a
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  100 505 505
  101 16 16
  102 145 145
  104 63 63
  108 78 78
  113 337 337
  115 286 286
  119 12 12
  120 31 31
  129 35 35
  137 12 12
  138 12 12
  144 20 20
  145 20 20
  152 16 16
  167 12 12
  169 31 31
  171 20 20
  178 12 12
  183 12 12
  184 16 16
  213 110 110
  222 20 20
  243 999 999
  244 90 90
  245 16 16
  251 16 16
  260 16 16
  261 94 94
  263 39 39
  265 86 86
  266 12 12
  268 12 12
  281 838 838
  282 71 71
  283 55 55
  284 39 39
  288 16 16
  289 16 16
//