MassBank Record: MSBNK-Waters-WA001932
ACCESSION: MSBNK-Waters-WA001932
RECORD_TITLE: Esmolol; LC-ESI-Q; MS; POS; 90 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC
CH$NAME: Esmolol
CH$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 90 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-066r-0900000000-4943e22e6948d40ffb75
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
100 8 8
102 31 31
103 787 787
105 999 999
106 27 27
107 627 627
108 24 24
115 960 960
116 161 161
117 212 212
118 646 646
119 266 266
120 90 90
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130 8 8
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134 55 55
135 8 8
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137 27 27
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145 556 556
146 35 35
147 20 20
148 24 24
149 8 8
151 16 16
155 8 8
156 16 16
161 8 8
163 12 12
168 8 8
174 16 16
296 235 235
297 31 31
318 20 20
//
system version 2.2.6-SNAPSHOT