ACCESSION: MSBNK-Eawag-EA263705
RECORD_TITLE: D617; LC-ESI-ITFT; MS2; CE: 60%; R=7500; [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$MASS_SPECTROMETRY: RESOLUTION 7500
AC$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$SPLASH: splash10-0uxr-0920000000-43775fc36f2ea5b4b135
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0542 C5H7+ 1 67.0542 -0.55
70.0652 C4H8N+ 1 70.0651 1.35
72.0805 C4H10N+ 1 72.0808 -3.83
79.054 C6H7+ 1 79.0542 -3.12
80.0494 C5H6N+ 1 80.0495 -1.44
91.0546 C7H7+ 1 91.0542 3.66
93.0695 C7H9+ 1 93.0699 -4.48
94.0651 C6H8N+ 1 94.0651 -0.59
95.0855 C7H11+ 1 95.0855 -0.28
96.0808 C6H10N+ 1 96.0808 0.56
105.07 C8H9+ 1 105.0699 1.08
106.041 C7H6O+ 1 106.0413 -2.89
107.0491 C7H7O+ 1 107.0491 0.08
107.0734 C7H9N+ 1 107.073 4.2
108.0807 C7H10N+ 1 108.0808 -0.42
110.0963 C7H12N+ 1 110.0964 -1.23
117.0694 C9H9+ 1 117.0699 -4.41
121.0646 C8H9O+ 1 121.0648 -1.83
122.0965 C8H12N+ 1 122.0964 0.44
123.044 C7H7O2+ 1 123.0441 -0.7
124.0521 C7H8O2+ 1 124.0519 1.85
126.128 C8H16N+ 1 126.1277 1.94
131.0493 C9H7O+ 1 131.0491 0.98
133.0643 C9H9O+ 1 133.0648 -3.32
134.0731 C9H10O+ 1 134.0726 3.76
136.052 C8H8O2+ 1 136.0519 1.17
137.0598 C8H9O2+ 1 137.0597 0.32
138.0676 C8H10O2+ 1 138.0675 0.57
139.0753 C8H11O2+ 1 139.0754 -0.47
145.0644 C10H9O+ 1 145.0648 -2.9
146.0727 C10H10O+ 1 146.0726 0.85
147.0807 C10H11O+ 1 147.0804 1.83
149.0598 C9H9O2+ 1 149.0597 0.36
149.0965 C10H13O+ 1 149.0961 3.01
150.0675 C9H10O2+ 1 150.0675 -0.34
151.0754 C9H11O2+ 1 151.0754 0.49
153.1382 C9H17N2+ 1 153.1386 -3.04
159.0806 C11H11O+ 1 159.0804 1.31
160.0752 C10H10NO+ 1 160.0757 -3.13
160.0882 C11H12O+ 1 160.0883 -0.54
162.0678 C10H10O2+ 1 162.0675 1.78
163.0757 C10H11O2+ 1 163.0754 2.11
164.083 C10H12O2+ 1 164.0832 -1.41
165.0911 C10H13O2+ 1 165.091 0.81
174.0912 C11H12NO+ 1 174.0913 -1.04
176.0705 C10H10NO2+ 1 176.0706 -0.54
176.0838 C11H12O2+ 1 176.0832 3.34
177.0911 C11H13O2+ 1 177.091 0.59
179.1066 C11H15O2+ 1 179.1067 -0.31
186.0909 C12H12NO+ 1 186.0913 -2.47
187.0993 C12H13NO+ 1 187.0992 0.61
188.0706 C11H10NO2+ 1 188.0706 0.19
190.0871 C11H12NO2+ 1 190.0863 4.66
191.1064 C12H15O2+ 1 191.1067 -1.39
192.1145 C12H16O2+ 1 192.1145 0.25
201.091 C13H13O2+ 1 201.091 0.12
202.0863 C12H12NO2+ 1 202.0863 0.32
203.0942 C12H13NO2+ 1 203.0941 0.39
212.1191 C15H16O+ 1 212.1196 -1.96
214.1231 C14H16NO+ 1 214.1226 2.29
216.1028 C13H14NO2+ 1 216.1019 4.37
217.1095 C13H15NO2+ 1 217.1097 -1.29
218.1176 C13H16NO2+ 1 218.1176 0.16
220.1325 C13H18NO2+ 1 220.1332 -3.11
230.1165 C14H16NO2+ 1 230.1176 -4.45
233.1285 C13H17N2O2+ 1 233.1285 0.24
233.1547 C15H21O2+ 1 233.1536 4.69
244.1338 C15H18NO2+ 1 244.1332 2.6
245.1413 C15H19NO2+ 1 245.141 1.18
247.144 C14H19N2O2+ 1 247.1441 -0.26
248.1517 C14H20N2O2+ 1 248.1519 -1.09
PK$NUM_PEAK: 71
PK$PEAK: m/z int. rel.int.
67.0542 29996.5 16
70.0652 262567 141
72.0805 21836.7 11
79.054 37374.5 20
80.0494 33725.8 18
91.0546 26993.7 14
93.0695 24609.5 13
94.0651 80422.9 43
95.0855 153202.1 82
96.0808 166379.4 89
105.07 116308.4 62
106.041 20081.2 10
107.0491 26603.5 14
107.0734 30607.8 16
108.0807 24420.7 13
110.0963 33902.3 18
117.0694 31234.1 16
121.0646 103097.7 55
122.0965 195399.5 104
123.044 31665.4 17
124.0521 95289.1 51
126.128 28023.7 15
131.0493 36752.5 19
133.0643 41198 22
134.0731 23162.5 12
136.052 309114.2 166
137.0598 232628 124
138.0676 464932.7 249
139.0753 121074.7 65
145.0644 33436.2 17
146.0727 225315.8 121
147.0807 38702.6 20
149.0598 20782.5 11
149.0965 20650.1 11
150.0675 202296.3 108
151.0754 1859871.3 999
153.1382 25748.6 13
159.0806 49345.7 26
160.0752 26405.8 14
160.0882 70252.9 37
162.0678 57534.6 30
163.0757 30675.6 16
164.083 100531 53
165.0911 1028283.5 552
174.0912 62564.5 33
176.0705 50673.6 27
176.0838 39727.2 21
177.0911 918435.9 493
179.1066 55918.6 30
186.0909 74973.4 40
187.0993 156525.4 84
188.0706 56095.2 30
190.0871 67760.2 36
191.1064 179979.5 96
192.1145 122765.6 65
201.091 41479 22
202.0863 366625.3 196
203.0942 159083.7 85
212.1191 42664.7 22
214.1231 47387.8 25
216.1028 33255.9 17
217.1095 141228.5 75
218.1176 232250.2 124
220.1325 40198.5 21
230.1165 62131.1 33
233.1285 418147 224
233.1547 29823.7 16
244.1338 57284 30
245.1413 51592.9 27
247.144 121448.4 65
248.1517 133353.4 71
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