ACCESSION: MSBNK-Athens_Univ-AU228105
RECORD_TITLE: Acebutolol; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 4.662 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$FOCUSED_ION: BASE_PEAK 337.2129
MS$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: splash10-007k-0900000000-f6d765aa089372e8d196
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
110.0589 C6H8NO+ 2 110.06 -10.1
111.0628 C3H11O4+ 1 111.0652 -21.73
115.0533 C9H7+ 1 115.0542 -8.04
116.1064 C6H14NO+ 2 116.107 -5.17
117.0565 C8H7N+ 2 117.0573 -7.01
117.0676 C4H9N2O2+ 2 117.0659 14.66
117.1103 C5[13]CH14NO+ 1 117.1109 -5.01
118.0644 C8H8N+ 2 118.0651 -6.53
119.0481 C8H7O+ 1 119.0491 -8.54
119.0722 C8H9N+ 2 119.073 -6.63
120.0799 C8H10N+ 2 120.0808 -7.37
121.0632 C8H9O+ 2 121.0648 -13.22
121.0833 C7[13]CH10N+ 1 121.0847 -11.57
122.0588 C7H8NO+ 2 122.06 -10.21
122.0958 C8H12N+ 2 122.0964 -5.45
123.0623 C6[13]CH8NO+ 1 123.0639 -13.6
123.1007 C5H15O3+ 1 123.1016 -7.09
127.0533 C10H7+ 2 127.0542 -7.49
130.064 C9H8N+ 2 130.0651 -8.65
131.0487 C9H7O+ 1 131.0491 -3.03
131.0701 C6H11O3+ 2 131.0703 -1.21
132.0448 C8H6NO+ 2 132.0444 3.24
132.0539 C4H8N2O3+ 2 132.0529 7.41
132.0793 C6H12O3+ 2 132.0781 9.26
133.0512 C8H7NO+ 2 133.0522 -7.55
133.063 C9H9O+ 2 133.0648 -13.29
133.0841 C6H13O3+ 1 133.0859 -13.86
134.0588 C8H8NO+ 2 134.06 -9.54
134.0954 C9H12N+ 2 134.0964 -7.93
135.0653 C5H11O4+ 2 135.0652 1.14
136.0383 C7H6NO2+ 1 136.0393 -7.11
136.0743 C8H10NO+ 2 136.0757 -9.97
137.0791 C7[13]CH10NO+ 1 137.0796 -3.32
142.0637 C7H10O3+ 2 142.0624 8.73
143.0481 C10H7O+ 2 143.0491 -7.27
143.071 C7H11O3+ 2 143.0703 5.09
144.0551 C10H8O+ 2 144.057 -13.13
144.0798 C10H10N+ 2 144.0808 -6.76
145.0635 C10H9O+ 2 145.0648 -9.21
145.0824 C9[13]CH10N+ 1 145.0847 -15.71
146.0591 C9H8NO+ 2 146.06 -6.61
146.0961 C10H12N+ 2 146.0964 -1.97
147.0422 C9H7O2+ 2 147.0441 -12.64
147.0662 C6H11O4+ 2 147.0652 6.98
147.0904 C9H11N2+ 2 147.0917 -8.57
148.0744 C9H10NO+ 2 148.0757 -9.01
149.0601 C9H9O2+ 1 149.0597 2.84
149.0779 C8[13]CH10NO+ 1 149.0796 -11.55
150.0535 C8H8NO2+ 1 150.055 -9.73
150.09 C9H12NO+ 2 150.0913 -8.68
151.0611 C8H9NO2+ 1 151.0628 -11.17
151.0928 C8[13]CH12NO+ 1 151.0952 -16.11
152.0689 C8H10NO2+ 1 152.0706 -11.43
153.0747 C8H11NO2+ 1 153.0784 -24.48
155.0459 C6H7N2O3+ 2 155.0451 4.83
155.0596 C10H7N2+ 2 155.0604 -5.03
158.0586 C7H10O4+ 2 158.0574 8.03
159.0664 C7H11O4+ 2 159.0652 7.4
160.0744 C7H12O4+ 2 160.073 8.38
161.0583 C10H9O2+ 2 161.0597 -8.89
161.0773 C6[13]CH12O4+ 1 161.0769 2.37
162.055 C9H8NO2+ 1 162.055 0.4
162.0895 C7H14O4+ 2 162.0887 5.13
163.0941 C7H15O4+ 1 163.0965 -14.82
164.0691 C9H10NO2+ 1 164.0706 -8.9
165.0734 C13H9+ 1 165.0699 21.21
172.0752 C11H10NO+ 2 172.0757 -2.82
173.0566 C6H9N2O4+ 2 173.0557 5.43
173.0783 C8H13O4+ 1 173.0808 -14.39
174.0877 C8H14O4+ 2 174.0887 -5.5
175.0636 C10H9NO2+ 1 175.0628 4.92
176.1042 C8H16O4+ 2 176.1043 -0.59
178.0867 C10H12NO2+ 1 178.0863 2.67
179.0916 C10H13NO2+ 1 179.0941 -13.89
180.1008 C10H14NO2+ 1 180.1019 -6.09
181.1039 C9[13]CH14NO2+ 1 181.1058 -10.51
188.0685 C11H10NO2+ 1 188.0706 -11.41
190.0856 C11H12NO2+ 1 190.0863 -3.48
192.0999 C11H14NO2+ 1 192.1019 -10.36
200.1066 C13H14NO+ 2 200.107 -2.16
202.121 C10H18O4+ 2 202.12 4.93
204.1013 C12H14NO2+ 1 204.1019 -3.07
206.0794 C11H12NO3+ 2 206.0812 -8.78
206.1173 C12H16NO2+ 1 206.1176 -1.46
207.1183 C16H15+ 1 207.1168 7.31
216.1007 C13H14NO2+ 1 216.1019 -5.61
218.1167 C13H16NO2+ 1 218.1176 -3.85
219.1191 C12[13]CH16NO2+ 1 219.1215 -10.66
220.1306 C13H18NO2+ 1 220.1332 -11.98
222.1113 C12H16NO3+ 2 222.1125 -5.05
223.1144 C11[13]CH16NO3+ 1 223.1164 -8.75
230.1172 C14H16NO2+ 1 230.1176 -1.72
231.1209 C13[13]CH16NO2+ 1 231.1215 -2.54
234.1117 C13H16NO3+ 2 234.1125 -3.46
248.1271 C14H18NO3+ 2 248.1281 -4.23
260.1295 C18H16N2+ 2 260.1308 -5.12
PK$NUM_PEAK: 96
PK$PEAK: m/z int. rel.int.
110.0589 2420 39
111.0628 424 6
115.0533 2948 47
116.1064 12064 194
117.0565 1616 26
117.0676 928 14
117.1103 988 15
118.0644 3984 64
119.0481 476 7
119.0722 3584 57
120.0799 30508 492
121.0632 324 5
121.0833 3512 56
122.0588 10076 162
122.0958 3668 59
123.0623 928 14
123.1007 388 6
127.0533 652 10
130.064 9756 157
131.0487 2244 36
131.0701 1708 27
132.0448 700 11
132.0539 324 5
132.0793 5044 81
133.0512 6176 99
133.063 1236 19
133.0841 768 12
134.0588 7336 118
134.0954 4216 68
135.0653 1308 21
136.0383 2440 39
136.0743 7580 122
137.0791 528 8
142.0637 1212 19
143.0481 760 12
143.071 2044 32
144.0551 344 5
144.0798 5944 95
145.0635 1464 23
145.0824 732 11
146.0591 6072 97
146.0961 452 7
147.0422 744 12
147.0662 2764 44
147.0904 376 6
148.0744 61932 999
149.0601 596 9
149.0779 6808 109
150.0535 2272 36
150.09 9928 160
151.0611 7452 120
151.0928 1244 20
152.0689 4736 76
153.0747 420 6
155.0459 412 6
155.0596 1040 16
158.0586 444 7
159.0664 912 14
160.0744 25428 410
161.0583 1124 18
161.0773 2880 46
162.055 500 8
162.0895 4376 70
163.0941 640 10
164.0691 4580 73
165.0734 796 12
172.0752 3092 49
173.0566 496 8
173.0783 504 8
174.0877 392 6
175.0636 388 6
176.1042 372 6
178.0867 960 15
179.0916 328 5
180.1008 37432 603
181.1039 4844 78
188.0685 360 5
190.0856 1680 27
192.0999 1528 24
200.1066 536 8
202.121 904 14
204.1013 956 15
206.0794 336 5
206.1173 2312 37
207.1183 544 8
216.1007 1444 23
218.1167 8804 142
219.1191 1272 20
220.1306 1500 24
222.1113 4552 73
223.1144 788 12
230.1172 4628 74
231.1209 788 12
234.1117 2036 32
248.1271 456 7
260.1295 484 7
//
