ACCESSION: MSBNK-Athens_Univ-AU204504
RECORD_TITLE: D617; LC-ESI-QTOF; MS2; CE: 40 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 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$CHROMATOGRAPHY: RETENTION_TIME 6.1 min
AC$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 291.2064
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-0910000000-5743fe577b05c091365c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0534 C9H7+ 1 115.0542 -7.34
116.0592 C4H8N2O2+ 1 116.058 10.37
117.0692 C9H9+ 1 117.0699 -5.79
118.041 C8H6O+ 1 118.0413 -2.84
119.0484 C8H7O+ 1 119.0491 -5.91
120.0552 C8H8O+ 1 120.057 -14.74
121.0639 C8H9O+ 1 121.0648 -7.47
122.0357 C7H6O2+ 1 122.0362 -4.13
122.0704 C8H10O+ 1 122.0726 -18.08
122.0953 C8H12N+ 1 122.0964 -9.07
123.0429 C7H7O2+ 1 123.0441 -9.21
123.0802 C8H11O+ 1 123.0804 -1.76
124.0507 C7H8O2+ 1 124.0519 -9.32
128.0616 C10H8+ 1 128.0621 -3.46
129.0684 C10H9+ 2 129.0699 -11.53
131.0479 C9H7O+ 1 131.0491 -9.29
132.0543 C9H8O+ 1 132.057 -19.85
133.052 C8H7NO+ 1 133.0522 -1.82
133.0636 C9H9O+ 1 133.0648 -8.97
134.0709 C9H10O+ 1 134.0726 -12.5
135.0791 C9H11O+ 1 135.0804 -9.96
139.0734 C8H11O2+ 1 139.0754 -14.1
141.0673 C6H9N2O2+ 2 141.0659 10.6
142.0636 C10H8N+ 1 142.0651 -10.48
143.0714 C10H9N+ 1 143.073 -10.91
144.0558 C10H8O+ 1 144.057 -7.84
144.0802 C10H10N+ 1 144.0808 -3.87
145.0635 C10H9O+ 1 145.0648 -8.94
146.0594 C9H8NO+ 1 146.06 -4.46
147.0434 C9H7O2+ 1 147.0441 -4.77
147.0638 C4H9N3O3+ 2 147.0638 -0.6
147.0777 C10H11O+ 1 147.0804 -18.83
148.0861 C10H12O+ 1 148.0883 -14.41
149.0586 C9H9O2+ 1 149.0597 -7.23
149.0945 C10H13O+ 1 149.0961 -10.81
151.0743 C9H11O2+ 1 151.0754 -6.99
153.0814 C8H11NO2+ 1 153.0784 19.23
156.0432 C10H6NO+ 1 156.0444 -7.85
156.0804 C11H10N+ 1 156.0808 -2.17
157.0632 C11H9O+ 1 157.0648 -10.34
157.0865 C11H11N+ 1 157.0886 -13.14
158.0586 C10H8NO+ 1 158.06 -9.21
158.0717 C11H10O+ 1 158.0726 -6.02
159.0682 C10H9NO+ 1 159.0679 1.8
159.0789 C11H11O+ 1 159.0804 -9.56
160.0508 C10H8O2+ 1 160.0519 -6.51
160.0754 C10H10NO+ 1 160.0757 -1.78
161.0585 C10H9O2+ 1 161.0597 -7.59
161.0935 C11H13O+ 1 161.0961 -16.4
162.0663 C10H10O2+ 1 162.0675 -7.37
163.0735 C10H11O2+ 1 163.0754 -11.32
164.082 C10H12O2+ 1 164.0832 -7.29
165.0899 C10H13O2+ 1 165.091 -6.4
167.085 C13H11+ 1 167.0855 -2.86
170.058 C11H8NO+ 1 170.06 -11.75
171.0672 C11H9NO+ 1 171.0679 -3.97
171.0783 C12H11O+ 1 171.0804 -12.6
173.0811 C11H11NO+ 1 173.0835 -13.87
173.0948 C12H13O+ 1 173.0961 -7.23
174.0545 C10H8NO2+ 1 174.055 -2.79
174.0633 C9H8N3O+ 1 174.0662 -16.52
174.0904 C11H12NO+ 1 174.0913 -5.43
175.0617 C10H9NO2+ 1 175.0628 -6.2
175.0733 C11H11O2+ 1 175.0754 -11.54
175.0936 C6H13N3O3+ 1 175.0951 -8.96
176.0698 C10H10NO2+ 1 176.0706 -4.49
176.0801 C11H12O2+ 1 176.0832 -17.39
177.09 C11H13O2+ 1 177.091 -5.81
179.1049 C11H15O2+ 1 179.1067 -9.6
184.075 C12H10NO+ 1 184.0757 -3.66
184.0849 C13H12O+ 1 184.0883 -18.55
185.0822 C12H11NO+ 1 185.0835 -7.07
185.0943 C13H13O+ 1 185.0961 -9.48
186.0897 C12H12NO+ 1 186.0913 -8.55
187.073 C12H11O2+ 1 187.0754 -12.39
187.098 C12H13NO+ 1 187.0992 -6.17
188.0696 C11H10NO2+ 1 188.0706 -5.25
188.1031 C7H14N3O3+ 2 188.103 0.77
189.0773 C11H11NO2+ 1 189.0784 -5.85
189.0888 C12H13O2+ 1 189.091 -11.73
190.0853 C11H12NO2+ 1 190.0863 -5.28
192.1129 C12H16O2+ 1 192.1145 -8.37
197.0957 C14H13O+ 1 197.0961 -1.83
198.0922 C13H12NO+ 1 198.0913 4.48
199.0975 C13H13NO+ 1 199.0992 -8.55
200.106 C13H14NO+ 1 200.107 -5.1
201.0912 C13H13O2+ 1 201.091 1.04
202.1204 C13H16NO+ 1 202.1226 -11.01
203.1143 C12H15N2O+ 1 203.1179 -17.91
204.0998 C12H14NO2+ 1 204.1019 -10.36
205.1084 C12H15NO2+ 1 205.1097 -6.25
205.1321 C12H17N2O+ 1 205.1335 -6.78
212.1182 C15H16O+ 1 212.1196 -6.53
213.0902 C14H13O2+ 1 213.091 -3.7
214.1222 C14H16NO+ 1 214.1226 -2.09
215.1076 C14H15O2+ 1 215.1067 4.27
215.1249 C9H17N3O3+ 2 215.1264 -7.09
216.1009 C13H14NO2+ 1 216.1019 -4.85
217.1085 C13H15NO2+ 1 217.1097 -5.63
218.1164 C13H16NO2+ 1 218.1176 -5.28
219.1171 C17H15+ 2 219.1168 1.36
220.1313 C13H18NO2+ 1 220.1332 -8.52
228.1125 C15H16O2+ 1 228.1145 -8.71
230.1167 C14H16NO2+ 1 230.1176 -3.58
231.1169 C13H15N2O2+ 1 231.1128 17.9
233.1274 C13H17N2O2+ 1 233.1285 -4.65
234.1308 C12[13]CH17N2O2+ 1 234.1324 -6.68
243.1371 C16H19O2+ 1 243.138 -3.63
244.133 C15H18NO2+ 1 244.1332 -0.78
245.1377 C15H19NO2+ 1 245.141 -13.54
248.1494 C14H20N2O2+ 1 248.1519 -10.39
260.1639 C16H22NO2+ 1 260.1645 -2.33
PK$NUM_PEAK: 112
PK$PEAK: m/z int. rel.int.
115.0534 2952 21
116.0592 728 5
117.0692 2336 17
118.041 1404 10
119.0484 2180 16
120.0552 936 6
121.0639 8544 63
122.0357 992 7
122.0704 1072 7
122.0953 4268 31
123.0429 6304 46
123.0802 684 5
124.0507 6864 50
128.0616 1068 7
129.0684 1352 10
131.0479 7496 55
132.0543 2068 15
133.052 736 5
133.0636 6388 47
134.0709 6092 45
135.0791 2704 20
139.0734 6920 51
141.0673 760 5
142.0636 1060 7
143.0714 1248 9
144.0558 3508 26
144.0802 2284 16
145.0635 5456 40
146.0594 8660 64
147.0434 1332 9
147.0638 1520 11
147.0777 7288 54
148.0861 1604 11
149.0586 4220 31
149.0945 2172 16
151.0743 134716 999
153.0814 844 6
156.0432 1456 10
156.0804 1580 11
157.0632 1044 7
157.0865 920 6
158.0586 732 5
158.0717 1776 13
159.0682 2280 16
159.0789 5544 41
160.0508 768 5
160.0754 6172 45
161.0585 2796 20
161.0935 3900 28
162.0663 4736 35
163.0735 4112 30
164.082 7044 52
165.0899 51500 381
167.085 712 5
170.058 1388 10
171.0672 972 7
171.0783 888 6
173.0811 3052 22
173.0948 1888 14
174.0545 1976 14
174.0633 1776 13
174.0904 14656 108
175.0617 3268 24
175.0733 2768 20
175.0936 2032 15
176.0698 5960 44
176.0801 5636 41
177.09 38864 288
179.1049 2824 20
184.075 932 6
184.0849 716 5
185.0822 1268 9
185.0943 1456 10
186.0897 6644 49
187.073 1424 10
187.098 11840 87
188.0696 7904 58
188.1031 2096 15
189.0773 3476 25
189.0888 2456 18
190.0853 5096 37
192.1129 8792 65
197.0957 2620 19
198.0922 936 6
199.0975 1132 8
200.106 1232 9
201.0912 2040 15
202.1204 1384 10
203.1143 1480 10
204.0998 4268 31
205.1084 1740 12
205.1321 1548 11
212.1182 1984 14
213.0902 1928 14
214.1222 7780 57
215.1076 772 5
215.1249 1664 12
216.1009 3720 27
217.1085 4588 34
218.1164 5848 43
219.1171 1032 7
220.1313 2296 17
228.1125 1132 8
230.1167 4372 32
231.1169 1220 9
233.1274 21884 162
234.1308 4188 31
243.1371 980 7
244.133 4552 33
245.1377 1660 12
248.1494 2672 19
260.1639 1772 13
//
