ACCESSION: MSBNK-Eawag-EA263710
RECORD_TITLE: D617; LC-ESI-ITFT; MS2; CE: 45%; 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 45 % (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$SPLASH: splash10-0hi7-1790000000-b87e5fc9961f557043ba
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0574 C3H7N+ 1 57.0573 1.22
70.0652 C4H8N+ 1 70.0651 0.63
72.0808 C4H10N+ 1 72.0808 0.89
79.0542 C6H7+ 1 79.0542 -0.21
80.0496 C5H6N+ 1 80.0495 1.8
81.0701 C6H9+ 1 81.0699 3.12
84.0807 C5H10N+ 1 84.0808 -0.43
94.0651 C6H8N+ 1 94.0651 -0.17
95.0856 C7H11+ 1 95.0855 0.77
96.0808 C6H10N+ 1 96.0808 0.36
105.0699 C8H9+ 1 105.0699 -0.16
108.0807 C7H10N+ 1 108.0808 -0.42
110.0965 C7H12N+ 1 110.0964 0.67
121.0646 C8H9O+ 1 121.0648 -1.66
122.0965 C8H12N+ 1 122.0964 0.36
124.0519 C7H8O2+ 1 124.0519 0.23
126.1277 C8H16N+ 1 126.1277 -0.44
136.0519 C8H8O2+ 1 136.0519 0.36
137.0596 C8H9O2+ 1 137.0597 -0.48
138.0675 C8H10O2+ 1 138.0675 -0.22
139.0754 C8H11O2+ 1 139.0754 0.24
146.0726 C10H10O+ 1 146.0726 -0.04
150.0677 C9H10O2+ 1 150.0675 0.86
151.0754 C9H11O2+ 1 151.0754 0.56
153.1387 C9H17N2+ 1 153.1386 0.36
159.0805 C11H11O+ 1 159.0804 0.56
162.0674 C10H10O2+ 1 162.0675 -0.75
163.0753 C10H11O2+ 1 163.0754 -0.28
164.0831 C10H12O2+ 1 164.0832 -0.49
165.091 C10H13O2+ 1 165.091 0.27
176.0711 C10H10NO2+ 1 176.0706 2.75
176.0838 C11H12O2+ 1 176.0832 3.63
177.091 C11H13O2+ 1 177.091 0.19
178.0997 C11H14O2+ 1 178.0988 4.93
179.1066 C11H15O2+ 1 179.1067 -0.43
186.0916 C12H12NO+ 1 186.0913 1.23
187.0991 C12H13NO+ 1 187.0992 -0.3
190.0862 C11H12NO2+ 1 190.0863 -0.08
191.1067 C12H15O2+ 1 191.1067 0.18
192.1145 C12H16O2+ 1 192.1145 0.31
193.1223 C12H17O2+ 1 193.1223 -0.14
201.0906 C13H13O2+ 1 201.091 -2.27
202.0865 C12H12NO2+ 1 202.0863 1.06
203.0943 C12H13NO2+ 1 203.0941 1.03
203.1066 C13H15O2+ 1 203.1067 -0.33
204.1028 C12H14NO2+ 1 204.1019 4.63
212.1196 C15H16O+ 1 212.1196 0.16
214.1233 C14H16NO+ 1 214.1226 2.94
215.1077 C14H15O2+ 1 215.1067 4.95
216.1021 C13H14NO2+ 1 216.1019 0.81
217.1097 C13H15NO2+ 1 217.1097 0.05
217.1233 C14H17O2+ 1 217.1223 4.39
218.1176 C13H16NO2+ 1 218.1176 0.3
220.1331 C13H18NO2+ 1 220.1332 -0.34
228.1147 C15H16O2+ 1 228.1145 1.09
229.1464 C15H19NO+ 1 229.1461 1.37
230.117 C14H16NO2+ 1 230.1176 -2.5
232.1334 C14H18NO2+ 1 232.1332 1.01
233.1287 C13H17N2O2+ 1 233.1285 0.88
233.1536 C15H21O2+ 1 233.1536 -0.07
243.138 C16H19O2+ 1 243.138 0.06
244.1326 C15H18NO2+ 1 244.1332 -2.4
245.1412 C15H19NO2+ 1 245.141 0.81
247.1442 C14H19N2O2+ 1 247.1441 0.35
248.1519 C14H20N2O2+ 1 248.1519 -0.12
249.1592 C14H21N2O2+ 1 249.1598 -2.26
260.1644 C16H22NO2+ 1 260.1645 -0.21
264.196 C16H26NO2+ 1 264.1958 0.7
291.2068 C17H27N2O2+ 1 291.2067 0.22
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
57.0574 17273.7 13
70.0652 188619.6 151
72.0808 17574.5 14
79.0542 14113.4 11
80.0496 17048.9 13
81.0701 16811.9 13
84.0807 16276.1 13
94.0651 30860.4 24
95.0856 74279.9 59
96.0808 172926.2 139
105.0699 46082.1 37
108.0807 16193.3 13
110.0965 57558.5 46
121.0646 23354.8 18
122.0965 308848.3 248
124.0519 59848.7 48
126.1277 27636.6 22
136.0519 170200.2 137
137.0596 95272.4 76
138.0675 165708.1 133
139.0754 120383.4 96
146.0726 25200.6 20
150.0677 74643.5 60
151.0754 1032469.6 831
153.1387 80706.4 65
159.0805 23944.9 19
162.0674 14724.5 11
163.0753 36497.5 29
164.0831 43723.1 35
165.091 610978.7 492
176.0711 20403.1 16
176.0838 12450.7 10
177.091 840075.9 676
178.0997 14339.5 11
179.1066 69272.8 55
186.0916 25432.3 20
187.0991 75816.7 61
190.0862 36732.7 29
191.1067 87544.8 70
192.1145 25938.8 20
193.1223 45659.6 36
201.0906 20915.4 16
202.0865 79253.4 63
203.0943 74072.5 59
203.1066 22440 18
204.1028 27445 22
212.1196 39961.4 32
214.1233 22741.2 18
215.1077 12617.2 10
216.1021 19171.8 15
217.1097 164290.6 132
217.1233 19526.5 15
218.1176 315321.5 253
220.1331 26112 21
228.1147 32593.1 26
229.1464 20491.4 16
230.117 15915.7 12
232.1334 19022.4 15
233.1287 167604.6 135
233.1536 156743 126
243.138 167515.2 134
244.1326 14340.3 11
245.1412 142106.6 114
247.1442 57911.7 46
248.1519 801353.3 645
249.1592 28728.9 23
260.1644 1175493.5 946
264.196 117324 94
291.2068 1240235.3 999
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