MassBank Record: MSBNK-Env_Anal_Chem_U_Tuebingen-TUE00083
ACCESSION: MSBNK-Env_Anal_Chem_U_Tuebingen-TUE00083
RECORD_TITLE: Atenolol; LC-ESI-QTOF; MS2; CE: 40.0V; [M+H]+
DATE: 2015.11.27
AUTHORS: Lege S, Zwiener C, Environmental Analytical Chemistry (EAC), University of Tuebingen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015, Environmental Analytical Chemistry (EAC), University of Tuebingen, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
CH$NAME: Atenolol
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C14H22N2O3
CH$EXACT_MASS: 266.16304
CH$SMILES: CC(C)NCC(COc1ccc(cc1)CC(=O)N)O
CH$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$LINK: INCHIKEY
METKIMKYRPQLGS-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
2162
CH$LINK: COMPTOX
DTXSID2022628
CH$LINK: PUBCHEM
CID:2249
AC$INSTRUMENT: 6550 Q-TOF (Agilent Technologies)
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40.0V
AC$MASS_SPECTROMETRY: RESOLUTION 12000 (m/z 120) - 26000 (m/z 1000)
AC$CHROMATOGRAPHY: COLUMN_NAME Flow injection
AC$CHROMATOGRAPHY: SOLVENT A AcN:H2O (50:50) + 0.1 % Acetic acid + 1mM Ammoniumacetate
MS$FOCUSED_ION: PRECURSOR_M/Z 267.17032
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: REMOVE_PEAK abs.int. < 50
MS$DATA_PROCESSING: REMOVE_PEAK rel.int. < 5
PK$SPLASH: splash10-0aba-9800000000-3a08c4ef10edc4fb0bb0
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
41.0381 3071 68
43.0539 9389 208
44.0130 961 21
44.0490 943 21
55.0174 392 9
56.0495 45116 999
57.0335 910 20
58.0652 4142 92
72.0809 9384 208
74.0603 21869 484
77.0385 3694 82
79.0543 3079 68
82.9976 1113 25
84.0808 1081 24
89.0387 5645 125
91.0541 11283 250
93.0699 4649 103
94.0650 480 11
98.0965 1719 38
100.1120 819 18
103.0543 1263 28
105.0700 5235 116
106.0651 4571 101
107.0491 9802 217
115.0541 6598 146
116.0497 2580 57
116.1070 1631 36
117.0335 1636 36
117.0697 7680 170
119.0490 5667 125
119.0843 277 6
121.0646 5444 121
122.0603 970 21
127.0540 1767 39
131.0490 636 14
133.0647 18535 410
134.0601 5456 121
141.0045 359 8
144.0571 783 17
144.0805 327 7
145.0648 38076 843
147.0440 1972 44
162.0908 387 9
164.0704 773 17
178.0861 472 10
//