ACCESSION: MSBNK-Athens_Univ-AU228104
RECORD_TITLE: Acebutolol; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2018.12.19
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2018 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2281
CH$NAME: Acebutolol
CH$NAME: N-[3-acetyl-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]butanamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C18H28N2O4
CH$EXACT_MASS: 336.2049074
CH$SMILES: CCCC(=O)Nc1ccc(c(c1)C(=O)C)OCC(CNC(C)C)O
CH$IUPAC: InChI=1S/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23)
CH$LINK: CAS
68107-82-4
CH$LINK: CHEBI
2379
CH$LINK: KEGG
C06803
CH$LINK: PUBCHEM
CID:1978
CH$LINK: INCHIKEY
GOEMGAFJFRBGGG-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
1901
CH$LINK: COMPTOX
DTXSID2048539
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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 4.651 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$FOCUSED_ION: BASE_PEAK 337.2135
MS$FOCUSED_ION: PRECURSOR_M/Z 337.2122
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.0
PK$SPLASH: splash10-015a-0930000000-16ccff48b99c03efde7b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
110.0591 C6H8NO+ 2 110.06 -8.87
115.0542 C9H7+ 1 115.0542 0.08
116.1064 C6H14NO+ 2 116.107 -5.33
117.0574 C8H7N+ 2 117.0573 1.26
117.1095 C5[13]CH14NO+ 1 117.1109 -11.66
118.0642 C8H8N+ 2 118.0651 -7.47
119.0725 C8H9N+ 2 119.073 -3.67
120.0799 C8H10N+ 2 120.0808 -7.21
121.083 C7[13]CH10N+ 1 121.0847 -14.15
122.0593 C7H8NO+ 2 122.06 -6.35
122.0956 C8H12N+ 2 122.0964 -6.81
130.0638 C9H8N+ 2 130.0651 -9.96
131.0484 C9H7O+ 2 131.0491 -5.71
131.0695 C8[13]CH8N+ 1 131.069 3.85
132.0793 C6H12O3+ 2 132.0781 9.43
133.0514 C8H7NO+ 2 133.0522 -6.27
133.0633 C9H9O+ 2 133.0648 -10.86
134.0592 C8H8NO+ 2 134.06 -6.24
134.0952 C9H12N+ 2 134.0964 -9.03
135.0644 C7[13]CH8NO+ 1 135.0639 3.46
135.098 C8[13]CH12N+ 1 135.1003 -17.32
136.038 C7H6NO2+ 1 136.0393 -9.38
136.0747 C8H10NO+ 2 136.0757 -7.18
137.0793 C7[13]CH10NO+ 1 137.0796 -1.85
144.0794 C10H10N+ 2 144.0808 -9.56
145.0639 C10H9O+ 2 145.0648 -6.25
145.0842 C9[13]CH10N+ 1 145.0847 -3.23
146.059 C9H8NO+ 2 146.06 -7.26
146.094 C7H14O3+ 2 146.0937 1.82
147.0667 C9H9NO+ 2 147.0679 -7.99
148.0746 C6H12O4+ 2 148.073 10.63
149.0579 C9H9O2+ 2 149.0597 -12.43
149.0777 C5[13]CH12O4+ 1 149.0769 5.03
150.0539 C8H8NO2+ 1 150.055 -6.89
150.0902 C6H14O4+ 2 150.0887 10.58
151.0613 C8H9NO2+ 1 151.0628 -9.92
151.0936 C5[13]CH14O4+ 1 151.0926 6.78
152.0696 C8H10NO2+ 1 152.0706 -6.45
153.0738 C7[13]CH10NO2+ 1 153.0745 -4.77
160.0744 C7H12O4+ 2 160.073 8.67
161.0587 C10H9O2+ 2 161.0597 -6.15
161.0778 C6[13]CH12O4+ 1 161.0769 5.61
162.09 C10H12NO+ 2 162.0913 -8.36
163.0941 C9[13]CH12NO+ 1 163.0952 -7.16
164.069 C9H10NO2+ 1 164.0706 -9.56
165.0733 C8[13]CH10NO2+ 1 165.0745 -7.32
172.0745 C11H10NO+ 2 172.0757 -6.88
173.0588 C11H9O2+ 2 173.0597 -5.38
173.0785 C10[13]CH10NO+ 1 173.0796 -6.34
174.0901 C11H12NO+ 2 174.0913 -7.2
178.0853 C10H12NO2+ 1 178.0863 -5.35
180.101 C10H14NO2+ 1 180.1019 -5.09
181.1038 C9[13]CH14NO2+ 1 181.1058 -10.99
182.1068 C9H14N2O2+ 2 182.105 9.98
190.0852 C11H12NO2+ 1 190.0863 -5.79
190.1234 C12H16NO+ 2 190.1226 4.04
191.0884 C10[13]CH12NO2+ 1 191.0902 -9.11
192.1005 C11H14NO2+ 1 192.1019 -7.24
193.1059 C10[13]CH14NO2+ 1 193.1058 0.45
200.1063 C13H14NO+ 2 200.107 -3.51
202.1214 C13H16NO+ 2 202.1226 -5.94
204.1013 C12H14NO2+ 1 204.1019 -3.1
205.1062 C11[13]CH14NO2+ 1 205.1058 1.97
206.1168 C12H16NO2+ 1 206.1176 -3.82
207.1207 C11[13]CH16NO2+ 1 207.1215 -3.71
208.0958 C11H14NO3+ 2 208.0968 -4.99
216.1013 C13H14NO2+ 1 216.1019 -2.83
218.1168 C13H16NO2+ 1 218.1176 -3.34
219.1198 C12[13]CH16NO2+ 1 219.1215 -7.4
220.1323 C13H18NO2+ 1 220.1332 -4.29
221.1365 C12[13]CH18NO2+ 1 221.1371 -2.91
222.1116 C12H16NO3+ 2 222.1125 -3.91
223.1145 C11[13]CH16NO3+ 1 223.1164 -8.52
230.1165 C14H16NO2+ 1 230.1176 -4.37
231.12 C13[13]CH16NO2+ 1 231.1215 -6.3
232.1332 C14H18NO2+ 1 232.1332 -0.14
234.1112 C13H16NO3+ 2 234.1125 -5.25
235.1146 C12[13]CH16NO3+ 1 235.1164 -7.47
242.1168 C15H16NO2+ 1 242.1176 -3.3
248.1276 C14H18NO3+ 2 248.1281 -2.03
249.1309 C13[13]CH18NO3+ 1 249.132 -4.52
253.155 C13H21N2O3+ 2 253.1547 1.25
260.1271 C15H18NO3+ 2 260.1281 -3.98
261.1304 C14[13]CH18NO3+ 1 261.132 -6.11
278.1384 C15H20NO4+ 2 278.1387 -0.86
319.1991 C18H27N2O3+ 1 319.2016 -7.9
337.2119 C18H29N2O4+ 1 337.2122 -0.75
PK$NUM_PEAK: 87
PK$PEAK: m/z int. rel.int.
110.0591 1692 11
115.0542 1100 7
116.1064 59232 410
117.0574 752 5
117.1095 5600 38
118.0642 2180 15
119.0725 1424 9
120.0799 27252 188
121.083 3588 24
122.0593 8516 58
122.0956 2176 15
130.0638 9680 67
131.0484 2844 19
131.0695 1080 7
132.0793 3920 27
133.0514 1904 13
133.0633 904 6
134.0592 8924 61
134.0952 8704 60
135.0644 1152 7
135.098 1248 8
136.038 1184 8
136.0747 9052 62
137.0793 964 6
144.0794 7508 52
145.0639 1360 9
145.0842 904 6
146.059 4412 30
146.094 932 6
147.0667 1940 13
148.0746 144232 999
149.0579 1096 7
149.0777 13644 94
150.0539 5052 34
150.0902 20100 139
151.0613 6176 42
151.0936 1756 12
152.0696 13176 91
153.0738 1072 7
160.0744 37532 259
161.0587 1468 10
161.0778 4200 29
162.09 10688 74
163.0941 1132 7
164.069 10532 72
165.0733 1256 8
172.0745 6192 42
173.0588 876 6
173.0785 788 5
174.0901 1116 7
178.0853 1856 12
180.101 100784 698
181.1038 11188 77
182.1068 732 5
190.0852 8728 60
190.1234 764 5
191.0884 1364 9
192.1005 6804 47
193.1059 756 5
200.1063 1824 12
202.1214 1568 10
204.1013 4356 30
205.1062 772 5
206.1168 9356 64
207.1207 1416 9
208.0958 892 6
216.1013 5212 36
218.1168 93204 645
219.1198 14200 98
220.1323 10028 69
221.1365 1412 9
222.1116 44340 307
223.1145 5720 39
230.1165 15488 107
231.12 2312 16
232.1332 984 6
234.1112 10028 69
235.1146 1036 7
242.1168 2896 20
248.1276 7388 51
249.1309 1564 10
253.155 1208 8
260.1271 15072 104
261.1304 2460 17
278.1384 872 6
319.1991 1772 12
337.2119 2532 17
//
