ACCESSION: MSBNK-Athens_Univ-AU110601
RECORD_TITLE: Atenolol; LC-ESI-QTOF; MS2; CE: Ramp 20.4-30.6 eV; R=35000; [M+H]+
DATE: 2015.07.05
AUTHORS: Nikiforos Alygizakis, Anna Bletsou, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1106
CH$NAME: Atenolol
CH$NAME: 2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H22N2O3
CH$EXACT_MASS: 266.1630
CH$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: CAS
29122-68-7
CH$LINK: PUBCHEM
CID:2249
CH$LINK: INCHIKEY
METKIMKYRPQLGS-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
2162
CH$LINK: COMPTOX
DTXSID2022628
AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 20.4-30.6 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.3 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 267.1735
MS$FOCUSED_ION: PRECURSOR_M/Z 267.1703
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.8.1
PK$SPLASH: splash10-01b9-6980000000-3a2af9caa0ddc645756a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0491 C3H6N+ 1 56.0495 -7.06
58.0649 C3H8N+ 1 58.0651 -3.71
60.0801 C3H10N+ 1 60.0808 -10.58
72.0804 C4H10N+ 1 72.0808 -5.49
74.0597 C3H8NO+ 1 74.06 -4.19
84.0806 C5H10N+ 1 84.0808 -2.09
91.0541 C7H7+ 1 91.0542 -0.95
93.0706 C7H9+ 1 93.0699 7.66
98.0973 C6H12N+ 1 98.0964 8.91
99.1003 C6H13N+ 1 99.1043 -39.97
100.1144 C6H14N+ 1 100.1121 23.02
107.0507 C7H7O+ 1 107.0491 14.37
115.0545 C9H7+ 2 115.0542 2.29
116.1079 C6H14NO+ 1 116.107 7.66
117.0703 C9H9+ 2 117.0699 3.36
117.1115 C6H15NO+ 1 117.1148 -28.57
119.0495 C8H7O+ 2 119.0491 2.85
121.065 C8H9O+ 2 121.0648 1.81
122.0603 C7H8NO+ 1 122.06 1.8
133.0651 C9H9O+ 2 133.0648 2.02
134.0654 C4H10N2O3+ 1 134.0686 -23.45
145.0648 C10H9O+ 2 145.0648 0.34
146.0686 C5H10N2O3+ 2 146.0686 0.11
147.0439 C9H7O2+ 1 147.0441 -0.99
147.0799 C10H11O+ 2 147.0804 -3.82
152.0706 C8H10NO2+ 1 152.0706 -0.1
162.0669 C10H10O2+ 1 162.0675 -3.89
162.0914 C10H12NO+ 1 162.0913 0.24
163.0753 C10H11O2+ 1 163.0754 -0.65
163.0943 C10H13NO+ 1 163.0992 -30.08
164.0705 C9H10NO2+ 1 164.0706 -0.58
165.0735 C13H9+ 2 165.0699 21.65
173.0597 C11H9O2+ 1 173.0597 0.14
174.0626 C11H10O2+ 1 174.0675 -28.39
178.0867 C10H12NO2+ 1 178.0863 2.27
179.0893 C14H11+ 2 179.0855 20.9
180.1022 C10H14NO2+ 1 180.1019 1.47
181.1051 C14H13+ 2 181.1012 21.55
182.0819 C9H12NO3+ 2 182.0812 3.85
190.0866 C11H12NO2+ 1 190.0863 1.66
191.0898 C11H13NO2+ 1 191.0941 -22.35
192.0894 C10H12N2O2+ 1 192.0893 0.21
204.1396 C13H18NO+ 2 204.1383 6.32
207.1122 C11H15N2O2+ 1 207.1128 -2.82
208.0976 C11H14NO3+ 2 208.0968 3.75
209.1006 C11H15NO3+ 2 209.1046 -19.44
225.1239 C11H17N2O3+ 1 225.1234 2.36
226.1276 C11H18N2O3+ 1 226.1312 -15.72
249.161 C14H21N2O2+ 1 249.1598 5.04
250.145 C14H20NO3+ 1 250.1438 4.76
250.1633 C14H22N2O2+ 1 250.1676 -17.27
267.1709 C14H23N2O3+ 1 267.1703 2.32
268.1747 C13H22N3O3+ 1 268.1656 34.09
269.176 C13H23N3O3+ 1 269.1734 9.87
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
56.0491 60996 227
58.0649 7188 26
60.0801 2004 7
72.0804 85228 318
74.0597 125540 468
84.0806 1932 7
91.0541 1732 6
93.0706 3272 12
98.0973 29884 111
99.1003 1896 7
100.1144 1516 5
107.0507 3696 13
115.0545 1808 6
116.1079 30256 112
117.0703 1996 7
117.1115 1604 5
119.0495 4792 17
121.065 7644 28
122.0603 1708 6
133.0651 22092 82
134.0654 2908 10
145.0648 103600 386
146.0686 11544 43
147.0439 5764 21
147.0799 1472 5
152.0706 4340 16
162.0669 2716 10
162.0914 17640 65
163.0753 3804 14
163.0943 1992 7
164.0705 20528 76
165.0735 1724 6
173.0597 14100 52
174.0626 1488 5
178.0867 40796 152
179.0893 4148 15
180.1022 19664 73
181.1051 1760 6
182.0819 9404 35
190.0866 108832 406
191.0898 13040 48
192.0894 1368 5
204.1396 3040 11
207.1122 1964 7
208.0976 32168 120
209.1006 5320 19
225.1239 58392 217
226.1276 6032 22
249.161 7716 28
250.145 3052 11
250.1633 1388 5
267.1709 267624 999
268.1747 49080 183
269.176 5136 19
//
