MassBank Record: MSBNK-Waters-WA001274
ACCESSION: MSBNK-Waters-WA001274
RECORD_TITLE: Labetalol; 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$NAME: Labetalol
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C19H24N2O3
CH$EXACT_MASS: 328.17869
CH$SMILES: CC(CCc(c2)cccc2)NCC(O)c(c1)cc(C(N)=O)c(O)c1
CH$IUPAC: InChI=1S/C19H24N2O3/c1-13(7-8-14-5-3-2-4-6-14)21-12-18(23)15-9-10-17(22)16(11-15)19(20)24/h2-6,9-11,13,18,21-23H,7-8,12H2,1H3,(H2,20,24)
CH$LINK: CAS
36894-69-6
CH$LINK: INCHIKEY
SGUAFYQXFOLMHL-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID2023191
AC$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$CHROMATOGRAPHY: RETENTION_TIME 10.000 min
AC$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: splash10-0a4i-0901000000-620f95131e91c6ca7fb7
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
103 16 16
104 20 20
105 102 102
106 999 999
107 521 521
108 24 24
111 8 8
116 290 290
117 157 157
118 298 298
119 74 74
120 94 94
121 8 8
122 8 8
127 8 8
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136 12 12
144 114 114
145 16 16
147 51 51
148 16 16
151 16 16
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159 8 8
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180 12 12
184 12 12
185 24 24
190 20 20
203 16 16
207 20 20
287 16 16
294 31 31
311 90 90
312 8 8
329 400 400
330 86 86
351 31 31
367 24 24
//