MassBank Record: MSBNK-Waters-WA001321
ACCESSION: MSBNK-Waters-WA001321
RECORD_TITLE: Atenolol; LC-ESI-Q; MS; POS; 45 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC
CH$NAME: Atenolol
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C14H22N2O3
CH$EXACT_MASS: 266.16304
CH$SMILES: CC(C)NCC(O)COc(c1)ccc(CC(N)=O)c1
CH$IUPAC: InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)
CH$LINK: CAS
29122-68-7
CH$LINK: INCHIKEY
METKIMKYRPQLGS-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID2022628
AC$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$CHROMATOGRAPHY: RETENTION_TIME 2.600 min
AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C
AC$CHROMATOGRAPHY: SAMPLING_CONE 45 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-014i-0690000000-61f6046d27063ba28054
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
102 8 8
103 8 8
107 12 12
116 196 196
117 8 8
130 24 24
133 20 20
145 176 176
146 12 12
147 8 8
152 8 8
162 55 55
163 12 12
164 31 31
173 27 27
178 63 63
180 59 59
190 286 286
191 31 31
208 118 118
209 8 8
225 165 165
226 20 20
230 8 8
238 8 8
249 16 16
250 16 16
267 999 999
268 145 145
269 8 8
289 24 24
305 8 8
//