ACCESSION: MSBNK-Eawag-EA263707
RECORD_TITLE: D617; LC-ESI-ITFT; MS2; CE: 90%; 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 90 % (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$SPLASH: splash10-0uds-1900000000-6fe3e4cdef10f5f4f05c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0387 C5H5+ 1 65.0386 2.36
67.0544 C5H7+ 1 67.0542 2.59
70.0652 C4H8N+ 1 70.0651 0.35
77.0388 C6H5+ 1 77.0386 2.38
78.0464 C6H6+ 1 78.0464 0.24
79.0543 C6H7+ 1 79.0542 0.42
80.0495 C5H6N+ 1 80.0495 0.93
81.0572 C5H7N+ 1 81.0573 -1.37
91.0542 C7H7+ 1 91.0542 0.26
93.0698 C7H9+ 1 93.0699 -0.93
94.0415 C6H6O+ 1 94.0413 1.64
94.0653 C6H8N+ 1 94.0651 2.17
95.0491 C6H7O+ 1 95.0491 -0.12
96.081 C6H10N+ 1 96.0808 1.92
103.0543 C8H7+ 1 103.0542 0.52
105.0336 C7H5O+ 1 105.0335 0.75
105.07 C8H9+ 1 105.0699 1.27
106.0647 C7H8N+ 1 106.0651 -3.64
107.0492 C7H7O+ 1 107.0491 0.27
108.0569 C7H8O+ 1 108.057 -0.71
109.0285 C6H5O2+ 1 109.0284 1.23
109.0644 C7H9O+ 1 109.0648 -3.95
115.0543 C9H7+ 1 115.0542 0.29
116.0615 C9H8+ 1 116.0621 -4.32
117.0699 C9H9+ 1 117.0699 -0.23
118.0413 C8H6O+ 1 118.0413 -0.31
119.049 C8H7O+ 1 119.0491 -1.27
120.057 C8H8O+ 1 120.057 -0.05
121.0649 C8H9O+ 1 121.0648 0.82
122.0362 C7H6O2+ 1 122.0362 -0.5
123.0442 C7H7O2+ 1 123.0441 1.25
124.0519 C7H8O2+ 1 124.0519 0.23
128.0496 C9H6N+ 1 128.0495 0.97
129.0697 C10H9+ 1 129.0699 -1.14
131.0492 C9H7O+ 1 131.0491 0.68
132.0566 C9H8O+ 1 132.057 -2.62
133.065 C9H9O+ 1 133.0648 1.42
134.0726 C9H10O+ 1 134.0726 -0.12
135.044 C8H7O2+ 1 135.0441 -0.34
135.0805 C9H11O+ 1 135.0804 0.29
136.052 C8H8O2+ 1 136.0519 0.51
137.0597 C8H9O2+ 1 137.0597 0.25
138.0675 C8H10O2+ 1 138.0675 -0.37
139.0757 C8H11O2+ 1 139.0754 2.47
144.0575 C10H8O+ 1 144.057 3.98
144.0807 C10H10N+ 1 144.0808 -0.39
145.0649 C10H9O+ 1 145.0648 0.96
146.0602 C9H8NO+ 1 146.06 1.16
146.0726 C10H10O+ 1 146.0726 -0.11
146.0969 C10H12N+ 1 146.0964 3.52
147.0805 C10H11O+ 1 147.0804 0.67
149.0599 C9H9O2+ 1 149.0597 1.03
149.0968 C10H13O+ 1 149.0961 4.62
150.0675 C9H10O2+ 1 150.0675 -0.07
151.0754 C9H11O2+ 1 151.0754 0.22
155.0605 C10H7N2+ 1 155.0604 1
156.0807 C11H10N+ 1 156.0808 -0.36
159.0678 C10H9NO+ 1 159.0679 -0.16
159.0803 C11H11O+ 1 159.0804 -1.14
160.0759 C10H10NO+ 1 160.0757 1.31
161.0597 C10H9O2+ 1 161.0597 -0.35
161.0956 C11H13O+ 1 161.0961 -2.93
164.0827 C10H12O2+ 1 164.0832 -2.69
165.0912 C10H13O2+ 1 165.091 1.3
172.0757 C11H10NO+ 1 172.0757 -0.12
174.0915 C11H12NO+ 1 174.0913 0.97
175.0753 C11H11O2+ 1 175.0754 -0.43
176.0705 C10H10NO2+ 1 176.0706 -0.82
176.0838 C11H12O2+ 1 176.0832 3.34
177.091 C11H13O2+ 1 177.091 0.02
186.0919 C12H12NO+ 1 186.0913 3.11
187.0992 C12H13NO+ 1 187.0992 0.02
188.0704 C11H10NO2+ 1 188.0706 -0.88
190.0858 C11H12NO2+ 1 190.0863 -2.24
202.0865 C12H12NO2+ 1 202.0863 1.21
203.0934 C12H13NO2+ 1 203.0941 -3.15
214.1221 C14H16NO+ 1 214.1226 -2.52
PK$NUM_PEAK: 77
PK$PEAK: m/z int. rel.int.
65.0387 22018.3 33
67.0544 80577.4 121
70.0652 121039.1 183
77.0388 64325.2 97
78.0464 34690.1 52
79.0543 100722.8 152
80.0495 26685.3 40
81.0572 18287.4 27
91.0542 218160 329
93.0698 35857 54
94.0415 19632 29
94.0653 27241.4 41
95.0491 145655.4 220
96.081 15859.1 23
103.0543 103072.1 155
105.0336 16027.3 24
105.07 127558.1 192
106.0647 23712.3 35
107.0492 321776.8 486
108.0569 112141.5 169
109.0285 20736.8 31
109.0644 14679.6 22
115.0543 63328.7 95
116.0615 23272.4 35
117.0699 89545.6 135
118.0413 31156.9 47
119.049 79774.5 120
120.057 21563 32
121.0649 170947.9 258
122.0362 21684.9 32
123.0442 97973.9 148
124.0519 83184.1 125
128.0496 23140.6 34
129.0697 43134.2 65
131.0492 127048 192
132.0566 22382.4 33
133.065 110060 166
134.0726 111546.2 168
135.044 182440.9 275
135.0805 18219.8 27
136.052 166449.1 251
137.0597 145573.5 220
138.0675 160901.9 243
139.0757 21432.8 32
144.0575 49104.6 74
144.0807 40309.5 60
145.0649 85235.2 128
146.0602 204817.6 309
146.0726 267486.3 404
146.0969 28834.8 43
147.0805 49998.9 75
149.0599 67543.3 102
149.0968 23501.6 35
150.0675 169735.1 256
151.0754 660723.4 999
155.0605 23007.9 34
156.0807 19701.4 29
159.0678 41626.1 62
159.0803 57417.4 86
160.0759 121743 184
161.0597 25285.5 38
161.0956 34569 52
164.0827 35893.7 54
165.0912 145145.4 219
172.0757 126633.2 191
174.0915 122804.9 185
175.0753 20707.4 31
176.0705 37888.1 57
176.0838 27736.6 41
177.091 95723.5 144
186.0919 29204.6 44
187.0992 31689.5 47
188.0704 47191.6 71
190.0858 18156.4 27
202.0865 79440.4 120
203.0934 29480.6 44
214.1221 41556.6 62
//
