MassBank Record: MSBNK-Waters-WA001934
ACCESSION: MSBNK-Waters-WA001934
RECORD_TITLE: Esmolol; 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$NAME: Esmolol
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C16H25NO4
CH$EXACT_MASS: 295.17836
CH$SMILES: COC(=O)CCc(c1)ccc(OCC(O)CNC(C)C)c1
CH$IUPAC: InChI=1S/C16H25NO4/c1-12(2)17-10-14(18)11-21-15-7-4-13(5-8-15)6-9-16(19)20-3/h4-5,7-8,12,14,17-18H,6,9-11H2,1-3H3
CH$LINK: CAS
81147-92-4
CH$LINK: INCHIKEY
AQNDDEOPVVGCPG-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID4022995
AC$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$CHROMATOGRAPHY: RETENTION_TIME 12.420 min
AC$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: splash10-00kb-0910000000-0ea9527efae987ea61bf
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
100 16 16
103 8 8
105 90 90
107 118 118
115 8 8
116 274 274
117 31 31
119 396 396
120 20 20
121 86 86
131 16 16
133 266 266
134 31 31
137 39 39
145 999 999
146 94 94
147 20 20
149 8 8
151 31 31
159 51 51
160 12 12
161 39 39
162 63 63
163 110 110
164 12 12
177 8 8
187 27 27
193 31 31
204 16 16
219 212 212
220 27 27
254 31 31
296 219 219
297 31 31
318 8 8
//