ACCESSION: MSBNK-Athens_Univ-AU204503
RECORD_TITLE: D617; LC-ESI-QTOF; MS2; CE: 30 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 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$CHROMATOGRAPHY: RETENTION_TIME 6.1 min
AC$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 291.2065
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: splash10-0v00-0950000000-58fff8b2f60d4f9f3360
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
121.0642 C8H9O+ 1 121.0648 -4.8
122.0956 C8H12N+ 1 122.0964 -7.17
123.0434 C7H7O2+ 1 123.0441 -5.34
123.1012 C3H13N3O2+ 1 123.1002 7.92
124.051 C7H8O2+ 1 124.0519 -7.05
126.1274 C8H16N+ 1 126.1277 -2.9
131.0479 C9H7O+ 1 131.0491 -9.17
133.0642 C9H9O+ 1 133.0648 -4.29
134.0709 C9H10O+ 1 134.0726 -12.66
135.0433 C8H7O2+ 1 135.0441 -5.61
135.0794 C9H11O+ 1 135.0804 -7.34
139.074 C8H11O2+ 1 139.0754 -9.43
144.0558 C10H8O+ 1 144.057 -8.04
145.0639 C10H9O+ 1 145.0648 -6.48
147.078 C10H11O+ 1 147.0804 -16.71
148.0866 C10H12O+ 1 148.0883 -11.55
149.0581 C9H9O2+ 1 149.0597 -10.59
149.0946 C10H13O+ 1 149.0961 -10.34
151.0744 C9H11O2+ 1 151.0754 -6.4
153.0798 C8H11NO2+ 1 153.0784 9
153.1378 C9H17N2+ 1 153.1386 -5.58
159.0794 C11H11O+ 1 159.0804 -6.44
160.0874 C11H12O+ 1 160.0883 -5.28
161.0594 C10H9O2+ 1 161.0597 -1.85
161.0941 C11H13O+ 1 161.0961 -12.3
162.0661 C10H10O2+ 1 162.0675 -8.55
163.0744 C10H11O2+ 1 163.0754 -5.77
164.0817 C10H12O2+ 1 164.0832 -9.23
165.0902 C10H13O2+ 1 165.091 -4.94
172.0752 C11H10NO+ 1 172.0757 -2.65
173.0816 C11H11NO+ 1 173.0835 -10.86
173.0938 C12H13O+ 1 173.0961 -13.43
174.0675 C11H10O2+ 1 174.0675 -0.03
174.0901 C11H12NO+ 1 174.0913 -7.02
175.0742 C11H11O2+ 1 175.0754 -6.76
176.071 C10H10NO2+ 1 176.0706 2.16
176.0794 C9H10N3O+ 1 176.0818 -13.65
177.0901 C11H13O2+ 1 177.091 -4.95
179.1054 C11H15O2+ 1 179.1067 -7.01
185.0842 C12H11NO+ 1 185.0835 3.44
186.0903 C12H12NO+ 1 186.0913 -5.85
188.0697 C11H10NO2+ 1 188.0706 -4.63
188.103 C7H14N3O3+ 2 188.103 0.09
189.0784 C11H11NO2+ 1 189.0784 0.07
189.0881 C12H13O2+ 1 189.091 -15.58
193.1211 C12H17O2+ 1 193.1223 -6.13
196.0865 C14H12O+ 1 196.0883 -8.76
197.0959 C14H13O+ 1 197.0961 -1.02
201.0903 C13H13O2+ 1 201.091 -3.71
201.1243 C14H17O+ 1 201.1274 -15.52
204.1002 C12H14NO2+ 1 204.1019 -8.58
205.1193 C13H17O2+ 1 205.1223 -14.88
211.1126 C15H15O+ 1 211.1117 4.16
212.1189 C15H16O+ 1 212.1196 -3.12
213.0896 C14H13O2+ 1 213.091 -6.47
213.1224 C10H17N2O3+ 2 213.1234 -4.33
214.1221 C14H16NO+ 1 214.1226 -2.43
215.1062 C14H15O2+ 1 215.1067 -2.28
215.1241 C9H17N3O3+ 1 215.1264 -10.77
216.102 C13H14NO2+ 1 216.1019 0.47
216.1383 C14H18NO+ 1 216.1383 0.22
218.1163 C13H16NO2+ 1 218.1176 -5.81
220.1324 C13H18NO2+ 1 220.1332 -3.73
221.1372 C13H19NO2+ 1 221.141 -17.41
228.1133 C15H16O2+ 1 228.1145 -4.98
228.1372 C15H18NO+ 1 228.1383 -4.77
229.1178 C15H17O2+ 1 229.1223 -19.7
229.1452 C15H19NO+ 1 229.1461 -4.12
230.1166 C14H16NO2+ 1 230.1176 -4.09
231.1262 C14H17NO2+ 1 231.1254 3.53
232.1326 C14H18NO2+ 1 232.1332 -2.59
233.1281 C13H17N2O2+ 1 233.1285 -1.68
233.1529 C15H21O2+ 1 233.1536 -3.19
244.1343 C15H18NO2+ 1 244.1332 4.43
245.1402 C15H19NO2+ 1 245.141 -3.46
246.1433 C13H18N4O+ 1 246.1475 -17.3
248.1514 C14H20N2O2+ 1 248.1519 -2.07
249.1552 C13[13]CH20N2O2+ 1 249.1558 -2.47
250.1598 C12[13]C2H20N2O2+ 1 250.1576 8.79
260.1642 C16H22NO2+ 1 260.1645 -1.22
261.1679 C15[13]CH22NO2+ 1 261.1678 0.38
262.1694 C15H22N2O2+ 1 262.1676 7.05
264.1954 C16H26NO2+ 1 264.1958 -1.46
291.2063 C17H27N2O2+ 1 291.2067 -1.41
PK$NUM_PEAK: 84
PK$PEAK: m/z int. rel.int.
121.0642 4636 25
122.0956 13348 73
123.0434 2664 14
123.1012 1220 6
124.051 7720 42
126.1274 2184 12
131.0479 2956 16
133.0642 2584 14
134.0709 2376 13
135.0433 5324 29
135.0794 1960 10
139.074 16240 89
144.0558 1712 9
145.0639 3220 17
147.078 3716 20
148.0866 1024 5
149.0581 2176 12
149.0946 1712 9
151.0744 180660 999
153.0798 1172 6
153.1378 5512 30
159.0794 4892 27
160.0874 4284 23
161.0594 936 5
161.0941 2000 11
162.0661 3568 19
163.0744 5660 31
164.0817 8372 46
165.0902 95568 528
172.0752 2496 13
173.0816 1008 5
173.0938 1068 5
174.0675 920 5
174.0901 4888 27
175.0742 3912 21
176.071 4768 26
176.0794 3652 20
177.0901 121892 674
179.1054 7712 42
185.0842 956 5
186.0903 6004 33
188.0697 3608 19
188.103 3412 18
189.0784 2620 14
189.0881 2924 16
193.1211 4456 24
196.0865 932 5
197.0959 2996 16
201.0903 3348 18
201.1243 936 5
204.1002 5428 30
205.1193 1720 9
211.1126 1152 6
212.1189 5128 28
213.0896 2320 12
213.1224 928 5
214.1221 7828 43
215.1062 1800 9
215.1241 1564 8
216.102 3400 18
216.1383 1000 5
218.1163 38292 211
220.1324 3404 18
221.1372 936 5
228.1133 4372 24
228.1372 1676 9
229.1178 1196 6
229.1452 2460 13
230.1166 5864 32
231.1262 1168 6
232.1326 2132 11
233.1281 36284 200
233.1529 9012 49
244.1343 5804 32
245.1402 13192 72
246.1433 2912 16
248.1514 48448 267
249.1552 7552 41
250.1598 912 5
260.1642 51500 284
261.1679 10332 57
262.1694 968 5
264.1954 5148 28
291.2063 35460 196
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