MassBank Record: MSBNK-Waters-WA001318
ACCESSION: MSBNK-Waters-WA001318
RECORD_TITLE: Atenolol; 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$NAME: Atenolol
CH$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 90 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-0aor-0900000000-8d5ecb5a5150e9399a41
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
100 8 8
102 8 8
103 90 90
104 16 16
105 298 298
106 129 129
107 999 999
108 59 59
109 8 8
110 12 12
115 419 419
116 157 157
117 286 286
118 102 102
119 67 67
120 12 12
121 59 59
122 16 16
125 8 8
127 16 16
128 20 20
130 71 71
131 43 43
132 8 8
133 200 200
134 94 94
135 31 31
137 8 8
143 8 8
144 27 27
145 286 286
146 31 31
147 24 24
148 12 12
152 8 8
155 16 16
157 8 8
162 8 8
163 8 8
178 8 8
208 8 8
267 82 82
289 12 12
305 31 31
//
system version 2.2.6-SNAPSHOT