MassBank Record: MSBNK-Waters-WA001894
ACCESSION: MSBNK-Waters-WA001894
RECORD_TITLE: Nadoxolol; LC-ESI-Q; MS; POS; 75 V, 90 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC
CH$NAME: Nadoxolol
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C14H16N2O3
CH$EXACT_MASS: 260.11609
CH$SMILES: ON=C(N)CC(O)COc(c1)c(c2)c(ccc2)cc1
CH$IUPAC: InChI=1S/C14H16N2O3/c15-14(16-18)8-11(17)9-19-13-7-3-5-10-4-1-2-6-12(10)13/h1-7,11,17-18H,8-9H2,(H2,15,16)
CH$LINK: CAS
54063-51-3
CH$LINK: INCHIKEY
UPZVYDSBLFNMLK-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID90968903
AC$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$CHROMATOGRAPHY: RETENTION_TIME 12.850 min
AC$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, 90 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-014i-0900000000-2091e6d9f163842e8a74
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
100 27 27
101 31 31
103 24 24
105 8 8
107 20 20
115 999 999
116 78 78
117 447 447
118 47 47
119 31 31
122 12 12
123 8 8
126 8 8
127 129 129
128 227 227
129 141 141
130 59 59
131 74 74
132 12 12
140 31 31
141 302 302
142 35 35
143 20 20
144 67 67
145 251 251
146 12 12
152 51 51
153 114 114
154 31 31
155 133 133
156 35 35
157 20 20
159 12 12
165 59 59
166 16 16
167 8 8
168 161 161
169 47 47
170 8 8
180 27 27
181 35 35
182 20 20
183 12 12
184 20 20
187 8 8
197 8 8
199 8 8
209 8 8
243 8 8
245 67 67
246 12 12
261 172 172
262 16 16
283 35 35
284 8 8
//