ACCESSION: MSBNK-Athens_Univ-AU204505
RECORD_TITLE: D617; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2015.12.05
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 2045
CH$NAME: D617
CH$NAME: 2-(3,4-dimethoxyphenyl)-5-(methylamino)-2-propan-2-ylpentanenitrile
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C17H26N2O2
CH$EXACT_MASS: 290.1994281
CH$SMILES: CNCCCC(C#N)(C(C)C)C1=CC(OC)=C(OC)C=C1
CH$IUPAC: InChI=1S/C17H26N2O2/c1-13(2)17(12-18,9-6-10-19-3)14-7-8-15(20-4)16(11-14)21-5/h7-8,11,13,19H,6,9-10H2,1-5H3
CH$LINK: CAS
34245-14-2
CH$LINK: CHEBI
83528
CH$LINK: PUBCHEM
CID:93168
CH$LINK: INCHIKEY
WLOBUUJURNEQCL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
84112
CH$LINK: COMPTOX
DTXSID40891459
AC$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$CHROMATOGRAPHY: RETENTION_TIME 6.1 min
AC$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 291.2066
MS$FOCUSED_ION: PRECURSOR_M/Z 291.2067
MS$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: splash10-0udi-0900000000-991717d07573881d2407
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
107.0471 C7H7O+ 1 107.0491 -18.79
115.0536 C9H7+ 1 115.0542 -5.05
116.0517 C8H6N+ 1 116.0495 18.91
116.0604 C9H8+ 1 116.0621 -14.18
117.0566 C8H7N+ 1 117.0573 -6.05
117.0686 C9H9+ 1 117.0699 -10.65
118.0404 C8H6O+ 1 118.0413 -7.62
118.0639 C8H8N+ 1 118.0651 -10.44
119.0482 C8H7O+ 1 119.0491 -7.77
119.0842 C9H11+ 1 119.0855 -11.46
120.0543 C6H6N3+ 2 120.0556 -10.67
120.0795 C8H10N+ 1 120.0808 -10.25
121.0638 C8H9O+ 1 121.0648 -8.4
122.035 C7H6O2+ 1 122.0362 -10.19
122.0699 C3H10N2O3+ 2 122.0686 10.97
122.0961 C8H12N+ 1 122.0964 -2.6
123.0428 C7H7O2+ 1 123.0441 -10.14
123.0783 C8H11O+ 1 123.0804 -17.31
124.0511 C7H8O2+ 1 124.0519 -6.63
126.1266 C8H16N+ 1 126.1277 -9.2
127.0532 C10H7+ 1 127.0542 -8.12
128.0484 C9H6N+ 1 128.0495 -8.64
128.0611 C10H8+ 1 128.0621 -7.53
129.0555 C9H7N+ 1 129.0573 -14.08
129.0687 C10H9+ 1 129.0699 -8.77
130.0401 C9H6O+ 1 130.0413 -9.39
130.0637 C9H8N+ 1 130.0651 -10.76
131.0718 C9H9N+ 1 131.073 -8.89
131.0855 C10H11+ 1 131.0855 -0.09
132.0438 C8H6NO+ 1 132.0444 -4.35
132.0536 C4H8N2O3+ 2 132.0529 4.62
132.0802 C9H10N+ 1 132.0808 -4.33
133.0264 C8H5O2+ 1 133.0284 -14.84
133.0515 C8H7NO+ 1 133.0522 -5.41
133.0641 C9H9O+ 1 133.0648 -5.48
134.0364 C8H6O2+ 1 134.0362 0.97
134.0718 C9H10O+ 1 134.0726 -6.29
135.0792 C9H11O+ 1 135.0804 -9.47
138.0663 C8H10O2+ 1 138.0675 -9.27
139.0729 C8H11O2+ 1 139.0754 -17.63
140.0487 C10H6N+ 1 140.0495 -5.42
141.0686 C11H9+ 2 141.0699 -9.31
142.0639 C10H8N+ 1 142.0651 -8.35
143.0479 C10H7O+ 1 143.0491 -8.45
143.0715 C10H9N+ 1 143.073 -10.01
143.0843 C11H11+ 2 143.0855 -8.78
144.0556 C10H8O+ 1 144.057 -9.18
144.0796 C10H10N+ 1 144.0808 -8.2
145.0848 C5H11N3O2+ 2 145.0846 1.31
146.059 C9H8NO+ 1 146.06 -6.79
146.0951 C10H12N+ 1 146.0964 -9.25
147.043 C9H7O2+ 1 147.0441 -6.91
147.0641 C4H9N3O3+ 2 147.0638 2.03
147.078 C10H11O+ 1 147.0804 -16.76
147.1006 C5H13N3O2+ 2 147.1002 2.29
148.0374 C8H6NO2+ 1 148.0393 -12.71
148.0497 C9H8O2+ 1 148.0519 -15.01
148.0844 C5H12N2O3+ 2 148.0842 0.98
149.0581 C9H9O2+ 1 149.0597 -11.07
149.0947 C10H13O+ 1 149.0961 -9.1
151.0743 C9H11O2+ 1 151.0754 -6.73
152.0614 C12H8+ 1 152.0621 -4.34
153.0675 C7H9N2O2+ 2 153.0659 11.06
153.0782 C8H11NO2+ 1 153.0784 -1.19
154.0632 C11H8N+ 1 154.0651 -12.29
154.0762 C12H10+ 2 154.0777 -9.89
155.0591 C10H7N2+ 1 155.0604 -8.42
155.0733 C11H9N+ 1 155.073 2.3
156.0433 C10H6NO+ 1 156.0444 -6.96
156.0794 C11H10N+ 1 156.0808 -8.73
157.05 C10H7NO+ 1 157.0522 -14.09
157.0633 C11H9O+ 1 157.0648 -9.38
157.0862 C11H11N+ 1 157.0886 -15.24
157.102 C12H13+ 1 157.1012 5.56
158.0706 C11H10O+ 1 158.0726 -12.45
158.0953 C11H12N+ 1 158.0964 -7.33
159.0425 C10H7O2+ 1 159.0441 -9.99
159.0668 C10H9NO+ 1 159.0679 -6.54
159.0789 C11H11O+ 1 159.0804 -9.49
160.0393 C9H6NO2+ 1 160.0393 -0.23
160.0491 C10H8O2+ 1 160.0519 -17.63
160.0744 C10H10NO+ 1 160.0757 -7.83
160.0866 C11H12O+ 1 160.0883 -10.6
161.0589 C10H9O2+ 1 161.0597 -4.76
161.0788 C5H11N3O3+ 1 161.0795 -4.04
161.0941 C11H13O+ 1 161.0961 -12.58
162.0666 C10H10O2+ 1 162.0675 -5.57
162.0885 C10H12NO+ 1 162.0913 -17.68
162.097 C6H14N2O3+ 1 162.0999 -17.93
162.1148 C10H14N2+ 1 162.1151 -2.07
163.0738 C10H11O2+ 1 163.0754 -9.58
164.0822 C10H12O2+ 1 164.0832 -5.94
165.0687 C13H9+ 2 165.0699 -7.15
165.0898 C10H13O2+ 1 165.091 -7.29
166.0781 C13H10+ 1 166.0777 2.17
167.0851 C13H11+ 1 167.0855 -2.37
168.0825 C12H10N+ 1 168.0808 10.54
169.0501 C11H7NO+ 1 169.0522 -12.44
169.0629 C12H9O+ 1 169.0648 -11.29
170.0583 C11H8NO+ 1 170.06 -10
170.0702 C12H10O+ 1 170.0726 -14.18
170.0958 C12H12N+ 1 170.0964 -3.75
171.0671 C11H9NO+ 1 171.0679 -4.74
171.0793 C12H11O+ 1 171.0804 -6.56
171.1024 C12H13N+ 1 171.1043 -10.87
173.0586 C11H9O2+ 1 173.0597 -6.25
173.0812 C11H11NO+ 1 173.0835 -13.41
174.0528 C10H8NO2+ 1 174.055 -12.28
174.0905 C11H12NO+ 1 174.0913 -5.08
175.0608 C10H9NO2+ 1 175.0628 -11.03
175.0725 C11H11O2+ 1 175.0754 -16.15
175.0939 C6H13N3O3+ 1 175.0951 -6.86
175.1129 C12H15O+ 1 175.1117 6.89
176.0697 C10H10NO2+ 1 176.0706 -5.4
176.0815 C11H12O2+ 1 176.0832 -9.51
176.1058 C11H14NO+ 1 176.107 -6.85
177.0717 C14H9+ 1 177.0699 10.51
177.09 C11H13O2+ 1 177.091 -5.53
178.0947 C9H12N3O+ 1 178.0975 -15.45
179.0866 C14H11+ 1 179.0855 6.21
179.1049 C11H15O2+ 1 179.1067 -9.74
181.0644 C13H9O+ 1 181.0648 -1.99
182.0718 C13H10O+ 1 182.0726 -4.44
182.0959 C13H12N+ 1 182.0964 -2.74
183.1018 C13H13N+ 1 183.1043 -13.26
184.0761 C12H10NO+ 1 184.0757 2.3
184.1123 C13H14N+ 1 184.1121 1.48
185.0581 C12H9O2+ 1 185.0597 -8.62
185.0831 C12H11NO+ 1 185.0835 -2.23
185.0941 C13H13O+ 1 185.0961 -10.49
186.0554 C11H8NO2+ 1 186.055 2.6
186.0905 C12H12NO+ 1 186.0913 -4.68
187.0615 C11H9NO2+ 1 187.0628 -6.67
187.0976 C12H13NO+ 1 187.0992 -8.29
188.1034 C12H14NO+ 1 188.107 -19.25
189.0763 C11H11NO2+ 1 189.0784 -11.36
189.0887 C12H13O2+ 1 189.091 -12.37
190.085 C11H12NO2+ 1 190.0863 -6.4
190.1078 C11H14N2O+ 1 190.1101 -12.06
191.1061 C12H15O2+ 1 191.1067 -2.93
192.1149 C12H16O2+ 1 192.1145 1.95
196.0861 C14H12O+ 1 196.0883 -11.1
197.0956 C14H13O+ 1 197.0961 -2.69
198.0674 C13H10O2+ 1 198.0675 -0.65
198.0909 C13H12NO+ 1 198.0913 -2.46
199.0752 C13H11O2+ 1 199.0754 -0.55
199.0989 C13H13NO+ 1 199.0992 -1.23
200.069 C12H10NO2+ 1 200.0706 -8.04
200.1054 C13H14NO+ 1 200.107 -8.01
201.0782 C12H11NO2+ 1 201.0784 -1.31
201.0912 C13H13O2+ 1 201.091 1.09
201.1141 C13H15NO+ 1 201.1148 -3.58
202.1214 C13H16NO+ 1 202.1226 -6.16
203.093 C12H13NO2+ 1 203.0941 -5.51
203.1164 C12H15N2O+ 1 203.1179 -7.57
204.1003 C12H14NO2+ 1 204.1019 -7.7
205.1053 C16H13+ 1 205.1012 19.95
205.1315 C12H17N2O+ 1 205.1335 -9.87
206.1156 C12H16NO2+ 1 206.1176 -9.34
206.138 C12H18N2O+ 1 206.1414 -16.14
212.1071 C14H14NO+ 1 212.107 0.61
213.09 C14H13O2+ 1 213.091 -4.9
214.0836 C13H12NO2+ 1 214.0863 -12.21
214.1221 C14H16NO+ 1 214.1226 -2.68
215.0922 C13H13NO2+ 1 215.0941 -8.76
215.1241 C9H17N3O3+ 1 215.1264 -10.74
216.1014 C13H14NO2+ 1 216.1019 -2.15
217.1038 C17H13+ 1 217.1012 12.09
218.1183 C13H16NO2+ 1 218.1176 3.28
229.1075 C14H15NO2+ 1 229.1097 -9.76
230.1162 C14H16NO2+ 1 230.1176 -5.71
231.1108 C13H15N2O2+ 1 231.1128 -8.51
232.1188 C13H16N2O2+ 1 232.1206 -7.86
233.128 C13H17N2O2+ 1 233.1285 -1.85
234.1324 C13H18N2O2+ 2 234.1363 -16.62
244.1322 C15H18NO2+ 1 244.1332 -4.09
245.1374 C15H19NO2+ 1 245.141 -14.92
247.1444 C14H19N2O2+ 1 247.1441 1.23
PK$NUM_PEAK: 178
PK$PEAK: m/z int. rel.int.
107.0471 420 6
115.0536 6068 98
116.0517 656 10
116.0604 1224 19
117.0566 984 15
117.0686 2764 44
118.0404 1424 23
118.0639 1008 16
119.0482 3448 55
119.0842 824 13
120.0543 1692 27
120.0795 500 8
121.0638 9116 147
122.035 1868 30
122.0699 1136 18
122.0961 460 7
123.0428 6380 103
123.0783 460 7
124.0511 4664 75
126.1266 352 5
127.0532 724 11
128.0484 1816 29
128.0611 2736 44
129.0555 532 8
129.0687 2948 47
130.0401 1224 19
130.0637 1836 29
131.0718 1464 23
131.0855 880 14
132.0438 1932 31
132.0536 2720 44
132.0802 1948 31
133.0264 640 10
133.0515 1636 26
133.0641 7792 126
134.0364 468 7
134.0718 7816 126
135.0792 2840 45
138.0663 9032 146
139.0729 2752 44
140.0487 484 7
141.0686 1284 20
142.0639 2000 32
143.0479 712 11
143.0715 2036 32
143.0843 908 14
144.0556 5656 91
144.0796 5740 92
145.0848 1072 17
146.059 16704 270
146.0951 2460 39
147.043 2452 39
147.0641 2256 36
147.078 6924 112
147.1006 524 8
148.0374 536 8
148.0497 1040 16
148.0844 1564 25
149.0581 5792 93
149.0947 2100 33
151.0743 61704 999
152.0614 1016 16
153.0675 976 15
153.0782 544 8
154.0632 1020 16
154.0762 732 11
155.0591 1620 26
155.0733 608 9
156.0433 2628 42
156.0794 2976 48
157.05 360 5
157.0633 1440 23
157.0862 1752 28
157.102 360 5
158.0706 1700 27
158.0953 1192 19
159.0425 396 6
159.0668 7052 114
159.0789 5520 89
160.0393 1200 19
160.0491 768 12
160.0744 11088 179
160.0866 7660 124
161.0589 5716 92
161.0788 1264 20
161.0941 4668 75
162.0666 3052 49
162.0885 388 6
162.097 636 10
162.1148 532 8
163.0738 1928 31
164.0822 3384 54
165.0687 1020 16
165.0898 14852 240
166.0781 504 8
167.0851 484 7
168.0825 336 5
169.0501 356 5
169.0629 472 7
170.0583 1796 29
170.0702 628 10
170.0958 600 9
171.0671 1740 28
171.0793 1320 21
171.1024 1092 17
173.0586 316 5
173.0812 3888 62
174.0528 3316 53
174.0905 13060 211
175.0608 2008 32
175.0725 2148 34
175.0939 2232 36
175.1129 316 5
176.0697 3556 57
176.0815 3040 49
176.1058 772 12
177.0717 572 9
177.09 9276 150
178.0947 1376 22
179.0866 360 5
179.1049 832 13
181.0644 588 9
182.0718 820 13
182.0959 384 6
183.1018 384 6
184.0761 1720 27
184.1123 412 6
185.0581 432 6
185.0831 1404 22
185.0941 1044 16
186.0554 432 6
186.0905 5360 86
187.0615 1420 22
187.0976 4160 67
188.1034 1304 21
189.0763 2624 42
189.0887 1464 23
190.085 1864 30
190.1078 1296 20
191.1061 1576 25
192.1149 1488 24
196.0861 608 9
197.0956 1396 22
198.0674 364 5
198.0909 1160 18
199.0752 372 6
199.0989 2432 39
200.069 1268 20
200.1054 1640 26
201.0782 816 13
201.0912 608 9
201.1141 708 11
202.1214 1384 22
203.093 4728 76
203.1164 1348 21
204.1003 3632 58
205.1053 892 14
205.1315 1184 19
206.1156 364 5
206.138 320 5
212.1071 568 9
213.09 468 7
214.0836 796 12
214.1221 4248 68
215.0922 776 12
215.1241 996 16
216.1014 1636 26
217.1038 676 10
218.1183 540 8
229.1075 476 7
230.1162 1324 21
231.1108 1940 31
232.1188 964 15
233.128 5560 90
234.1324 696 11
244.1322 1632 26
245.1374 408 6
247.1444 1812 29
//
