ACCESSION: MSBNK-Waters-WA002976
RECORD_TITLE: Molsidomine; 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$NAME: Molsidomine
CH$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 60 V

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

PK$SPLASH: splash10-0ue9-0950000000-75d066f0adec0097b7fc
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  100 999 999
  101 59 59
  102 905 905
  104 55 55
  107 27 27
  109 24 24
  112 27 27
  113 838 838
  115 494 494
  116 94 94
  120 63 63
  126 35 35
  129 39 39
  140 27 27
  143 35 35
  144 153 153
  148 20 20
  151 35 35
  159 24 24
  167 12 12
  168 12 12
  171 43 43
  178 16 16
  184 27 27
  192 16 16
  195 16 16
  196 12 12
  198 12 12
  207 31 31
  213 20 20
  215 39 39
  222 20 20
  233 12 12
  236 16 16
  239 12 12
  243 791 791
  244 74 74
  245 24 24
  261 31 31
  263 35 35
  265 302 302
  266 20 20
  267 20 20
  268 12 12
  269 24 24
  270 12 12
  276 12 12
  281 921 921
  282 106 106
  283 110 110
  291 20 20
  295 16 16
//