ACCESSION: MSBNK-Waters-WA002977
RECORD_TITLE: Molsidomine; LC-ESI-Q; MS; POS; 45 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 45 V

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

PK$SPLASH: splash10-0f89-0790000000-b0060d1057c42fc640ad
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  100 349 349
  101 12 12
  102 396 396
  113 349 349
  115 133 133
  117 16 16
  120 20 20
  123 27 27
  126 24 24
  143 31 31
  144 39 39
  145 24 24
  168 12 12
  172 47 47
  180 16 16
  184 20 20
  215 12 12
  222 12 12
  243 188 188
  244 20 20
  253 24 24
  265 270 270
  266 24 24
  268 12 12
  281 999 999
  282 121 121
  283 110 110
  284 16 16
//