MassBank Record: MSBNK-Waters-WA002975
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
//