ACCESSION: MSBNK-Eawag-EA263711
RECORD_TITLE: D617; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2637
CH$NAME: D617
CH$NAME: Verapamil metabolite D617
CH$NAME: 2-(3,4-dimethoxyphenyl)-2-isopropyl-5-(methylamino)valeronitrile
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C17H26N2O2
CH$EXACT_MASS: 290.1994
CH$SMILES: CC(C)C(CCCNC)(C#N)C1=CC(=C(C=C1)OC)OC
CH$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: PUBCHEM
CID:93168
CH$LINK: INCHIKEY
WLOBUUJURNEQCL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
84112
CH$LINK: COMPTOX
DTXSID40891459
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.3 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 291.2077
MS$FOCUSED_ION: PRECURSOR_M/Z 291.2067
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-0udi-1920000000-80cf25e099ff99ccc5e7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0542 C5H7+ 1 67.0542 -0.1
70.0652 C4H8N+ 1 70.0651 0.63
72.0808 C4H10N+ 1 72.0808 0.48
79.0542 C6H7+ 1 79.0542 0.17
80.0495 C5H6N+ 1 80.0495 0.55
81.0574 C5H7N+ 1 81.0573 1.1
81.0698 C6H9+ 1 81.0699 -1.44
91.0543 C7H7+ 1 91.0542 1.14
93.0698 C7H9+ 1 93.0699 -1.25
94.0651 C6H8N+ 1 94.0651 -0.17
95.0492 C6H7O+ 1 95.0491 1.04
95.0856 C7H11+ 1 95.0855 0.45
96.0808 C6H10N+ 1 96.0808 0.77
103.0542 C8H7+ 1 103.0542 -0.65
105.0699 C8H9+ 1 105.0699 0.6
106.0416 C7H6O+ 1 106.0413 2.39
107.0491 C7H7O+ 1 107.0491 -0.2
107.073 C7H9N+ 1 107.073 0.93
108.0807 C7H10N+ 1 108.0808 -0.42
110.0965 C7H12N+ 1 110.0964 0.86
117.0701 C9H9+ 1 117.0699 1.65
121.0649 C8H9O+ 1 121.0648 0.82
122.0965 C8H12N+ 1 122.0964 0.44
123.0441 C7H7O2+ 1 123.0441 0.28
124.0519 C7H8O2+ 1 124.0519 0.32
126.1277 C8H16N+ 1 126.1277 -0.05
131.0489 C9H7O+ 1 131.0491 -1.76
133.0647 C9H9O+ 1 133.0648 -0.76
134.0725 C9H10O+ 1 134.0726 -0.72
135.0439 C8H7O2+ 1 135.0441 -1.01
135.0805 C9H11O+ 1 135.0804 0.66
136.0519 C8H8O2+ 1 136.0519 0.36
137.0598 C8H9O2+ 1 137.0597 0.54
138.0675 C8H10O2+ 1 138.0675 0.07
139.0754 C8H11O2+ 1 139.0754 0.32
144.0566 C10H8O+ 1 144.057 -2.27
145.0649 C10H9O+ 1 145.0648 1.02
146.0726 C10H10O+ 1 146.0726 0.09
147.0802 C10H11O+ 1 147.0804 -1.44
150.0676 C9H10O2+ 1 150.0675 0.39
151.0755 C9H11O2+ 1 151.0754 0.69
153.1386 C9H17N2+ 1 153.1386 -0.03
159.0805 C11H11O+ 1 159.0804 0.24
160.0763 C10H10NO+ 1 160.0757 3.81
160.0882 C11H12O+ 1 160.0883 -0.23
161.0599 C10H9O2+ 1 161.0597 1.14
161.0963 C11H13O+ 1 161.0961 1.23
162.0677 C10H10O2+ 1 162.0675 0.86
163.0752 C10H11O2+ 1 163.0754 -1.2
164.0833 C10H12O2+ 1 164.0832 0.66
165.0911 C10H13O2+ 1 165.091 0.39
172.0757 C11H10NO+ 1 172.0757 0.06
173.0965 C12H13O+ 1 173.0961 2.48
174.0914 C11H12NO+ 1 174.0913 0.11
175.075 C11H11O2+ 1 175.0754 -2.03
176.0707 C10H10NO2+ 1 176.0706 0.48
176.0832 C11H12O2+ 1 176.0832 -0.06
177.091 C11H13O2+ 1 177.091 0.19
178.0991 C11H14O2+ 1 178.0988 1.4
179.1065 C11H15O2+ 1 179.1067 -0.59
186.0914 C12H12NO+ 1 186.0913 0.48
187.0993 C12H13NO+ 1 187.0992 0.83
188.0708 C11H10NO2+ 1 188.0706 1.2
189.0785 C11H11NO2+ 1 189.0784 0.58
189.0909 C12H13O2+ 1 189.091 -0.72
190.0864 C11H12NO2+ 1 190.0863 0.92
191.1067 C12H15O2+ 1 191.1067 0.07
192.1144 C12H16O2+ 1 192.1145 -0.32
197.0958 C14H13O+ 1 197.0961 -1.43
201.0914 C13H13O2+ 1 201.091 1.91
202.0863 C12H12NO2+ 1 202.0863 0.27
203.0941 C12H13NO2+ 1 203.0941 -0.05
204.1017 C12H14NO2+ 1 204.1019 -0.86
212.1194 C15H16O+ 1 212.1196 -0.74
214.1224 C14H16NO+ 1 214.1226 -0.94
216.103 C13H14NO2+ 1 216.1019 4.93
217.1098 C13H15NO2+ 1 217.1097 0.28
218.1176 C13H16NO2+ 1 218.1176 0.21
220.133 C13H18NO2+ 1 220.1332 -0.89
228.1139 C15H16O2+ 1 228.1145 -2.5
230.1176 C14H16NO2+ 1 230.1176 0.06
233.1285 C13H17N2O2+ 1 233.1285 0.07
233.1547 C15H21O2+ 1 233.1536 4.73
243.1387 C16H19O2+ 1 243.138 2.94
244.1337 C15H18NO2+ 1 244.1332 2.15
245.1407 C15H19NO2+ 1 245.141 -1.18
247.1441 C14H19N2O2+ 1 247.1441 -0.02
248.1517 C14H20N2O2+ 1 248.1519 -1
260.1649 C16H22NO2+ 1 260.1645 1.4
PK$NUM_PEAK: 89
PK$PEAK: m/z int. rel.int.
67.0542 19983 18
70.0652 169783.4 157
72.0808 20699.6 19
79.0542 19528.2 18
80.0495 26537.6 24
81.0574 8726.2 8
81.0698 13592.8 12
91.0543 18081.2 16
93.0698 12223.2 11
94.0651 52610.7 48
95.0492 15383.4 14
95.0856 75206.6 69
96.0808 120093.2 111
103.0542 19892.7 18
105.0699 79718.6 73
106.0416 13242.6 12
107.0491 14300.8 13
107.073 22806.9 21
108.0807 17919.6 16
110.0965 29872.5 27
117.0701 19632.4 18
121.0649 58312.6 54
122.0965 125582.9 116
123.0441 27913.5 25
124.0519 58772.2 54
126.1277 19994.5 18
131.0489 15807.3 14
133.0647 20834.2 19
134.0725 10464.1 9
135.0439 11342.7 10
135.0805 18980.6 17
136.0519 146140.1 135
137.0598 143514.4 132
138.0675 268243.7 248
139.0754 91228.4 84
144.0566 9493.9 8
145.0649 15808.9 14
146.0726 107884.6 99
147.0802 23725 21
150.0676 119433 110
151.0755 1078158.4 999
153.1386 18394.1 17
159.0805 25098.4 23
160.0763 21178.5 19
160.0882 43030.6 39
161.0599 9549.5 8
161.0963 10890.5 10
162.0677 27404.4 25
163.0752 31942.2 29
164.0833 61744.6 57
165.0911 620822.6 575
172.0757 21642.2 20
173.0965 13514.6 12
174.0914 49825 46
175.075 10943.5 10
176.0707 35540.6 32
176.0832 36113.9 33
177.091 590029.1 546
178.0991 14099.9 13
179.1065 41810 38
186.0914 46886.6 43
187.0993 100824.2 93
188.0708 29037.7 26
189.0785 13873.6 12
189.0909 14563.7 13
190.0864 48608.9 45
191.1067 96662.3 89
192.1144 58180.1 53
197.0958 20530.5 19
201.0914 13093.4 12
202.0863 218582.1 202
203.0941 107022.1 99
204.1017 20012.3 18
212.1194 20500.8 18
214.1224 62017.8 57
216.103 19839.4 18
217.1098 94937.9 87
218.1176 122082.1 113
220.133 18929.1 17
228.1139 11636.1 10
230.1176 43533.6 40
233.1285 229258.1 212
233.1547 19807 18
243.1387 22403.9 20
244.1337 45278.7 41
245.1407 18804 17
247.1441 92554.4 85
248.1517 106026.4 98
260.1649 80945 75
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