ACCESSION: MSBNK-Waters-WA002974
RECORD_TITLE: Molsidomine; LC-ESI-Q; MS; POS; 30 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 30 V

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

PK$SPLASH: splash10-001i-0190000000-367954fa59eee588943e
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  100 31 31
  102 137 137
  104 24 24
  113 20 20
  115 24 24
  126 20 20
  172 12 12
  184 12 12
  243 294 294
  244 35 35
  265 102 102
  266 12 12
  268 16 16
  281 999 999
  282 106 106
  283 86 86
  284 12 12
//