ACCESSION: MSBNK-Athens_Univ-AU110603
RECORD_TITLE: Atenolol; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2015.12.06
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
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$EXACT_MASS: 266.1630426
CH$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$LINK: CHEBI
2904
CH$LINK: KEGG
D00235
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 3.0 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 267.1702
MS$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 2.0.3
PK$SPLASH: splash10-0002-0900000000-dda902f75e8d8e525d4f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0533 C9H7+ 1 115.0542 -8.32
116.1064 C6H14NO+ 1 116.107 -4.88
117.0692 C9H9+ 1 117.0699 -5.98
119.0482 C8H7O+ 1 119.0491 -7.68
122.0598 C7H8NO+ 1 122.06 -1.77
131.0479 C9H7O+ 2 131.0491 -9.45
136.0739 C8H10NO+ 1 136.0757 -13.17
144.0791 C7H12O3+ 2 144.0781 7.21
145.0637 C10H9O+ 2 145.0648 -7.21
146.067 C5H10N2O3+ 1 146.0686 -11.1
147.0428 C9H7O2+ 1 147.0441 -8.47
147.0711 C4[13]CH10N2O3+ 1 147.0725 -9.34
147.0794 C10H11O+ 2 147.0804 -7.23
148.0457 C4H8N2O4+ 1 148.0479 -14.74
152.0695 C8H10NO2+ 1 152.0706 -7.27
161.0582 C10H9O2+ 1 161.0597 -9.21
162.065 C10H10O2+ 1 162.0675 -15.46
162.0901 C10H12NO+ 1 162.0913 -7.59
163.0739 C10H11O2+ 1 163.0754 -8.76
163.0933 C5H13N3O3+ 2 163.0951 -11.04
164.0695 C9H10NO2+ 1 164.0706 -6.71
165.0728 C8[13]CH10NO2+ 1 165.0745 -10.1
173.0585 C11H9O2+ 1 173.0597 -7
174.0623 C6H10N2O4+ 2 174.0635 -6.75
178.0853 C10H12NO2+ 1 178.0863 -5.26
179.0883 C9[13]CH12NO2+ 1 179.0902 -10.15
182.08 C9H12NO3+ 2 182.0812 -6.5
190.0853 C11H12NO2+ 1 190.0863 -5.11
191.0882 C6H13N3O4+ 1 191.0901 -9.73
204.1368 C13H18NO+ 1 204.1383 -7.1
208.096 C11H14NO3+ 2 208.0968 -3.91
209.0983 C13H11N3+ 1 209.0947 16.76
225.1223 C11H17N2O3+ 1 225.1234 -4.59
226.1259 C13H14N4+ 1 226.1213 20.32
267.1697 C14H23N2O3+ 1 267.1703 -2.49
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
115.0533 4012 14
116.1064 7368 25
117.0692 4128 14
119.0482 6044 21
122.0598 3764 13
131.0479 2160 7
136.0739 1628 5
144.0791 1772 6
145.0637 284452 999
146.067 23592 82
147.0428 13852 48
147.0711 1488 5
147.0794 2700 9
148.0457 1424 5
152.0695 7564 26
161.0582 2444 8
162.065 6336 22
162.0901 20680 72
163.0739 8184 28
163.0933 2324 8
164.0695 38028 133
165.0728 3672 12
173.0585 16400 57
174.0623 1972 6
178.0853 63056 221
179.0883 5588 19
182.08 7304 25
190.0853 96236 337
191.0882 10356 36
204.1368 1592 5
208.096 19948 70
209.0983 2524 8
225.1223 14676 51
226.1259 1844 6
267.1697 26344 92
//
