MassBank Record: MSBNK-Waters-WA002974
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
//
system version 2.2.8-SNAPSHOT