ACCESSION: MSBNK-Eawag-EA263713
RECORD_TITLE: D617; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [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$MASS_SPECTROMETRY: RESOLUTION 30000
AC$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$SPLASH: splash10-0uka-1900000000-b6b11ba7885764a4d6a4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0573 C3H7N+ 1 57.0573 0.69
65.0386 C5H5+ 1 65.0386 0.36
67.0543 C5H7+ 1 67.0542 1.09
69.0699 C5H9+ 1 69.0699 0.63
70.0652 C4H8N+ 1 70.0651 0.78
72.0809 C4H10N+ 1 72.0808 1.86
77.0386 C6H5+ 1 77.0386 0.82
78.0465 C6H6+ 1 78.0464 1.26
79.0543 C6H7+ 1 79.0542 0.55
80.0495 C5H6N+ 1 80.0495 0.68
81.0573 C5H7N+ 1 81.0573 0.12
91.0543 C7H7+ 1 91.0542 0.37
93.0699 C7H9+ 1 93.0699 0.14
94.0415 C6H6O+ 1 94.0413 1.74
94.0652 C6H8N+ 1 94.0651 0.26
95.0492 C6H7O+ 1 95.0491 0.72
95.0856 C7H11+ 1 95.0855 0.45
96.0809 C6H10N+ 1 96.0808 1.61
103.0543 C8H7+ 1 103.0542 0.52
105.0336 C7H5O+ 1 105.0335 1.13
105.0699 C8H9+ 1 105.0699 0.03
106.0651 C7H8N+ 1 106.0651 -0.62
107.0492 C7H7O+ 1 107.0491 0.36
107.0729 C7H9N+ 1 107.073 -0.19
108.057 C7H8O+ 1 108.057 0.31
109.0284 C6H5O2+ 1 109.0284 0.22
109.0649 C7H9O+ 1 109.0648 1
115.0543 C9H7+ 1 115.0542 0.72
116.0621 C9H8+ 1 116.0621 0.67
117.0699 C9H9+ 1 117.0699 0.28
118.0412 C8H6O+ 1 118.0413 -0.65
119.0492 C8H7O+ 1 119.0491 0.49
120.0567 C8H8O+ 1 120.057 -2.05
121.0648 C8H9O+ 1 121.0648 0.32
122.036 C7H6O2+ 1 122.0362 -1.81
123.044 C7H7O2+ 1 123.0441 -0.05
124.052 C7H8O2+ 1 124.0519 0.56
128.0495 C9H6N+ 1 128.0495 0.5
129.07 C10H9+ 1 129.0699 0.65
131.0492 C9H7O+ 1 131.0491 0.22
132.0572 C9H8O+ 1 132.057 1.62
133.0648 C9H9O+ 1 133.0648 0.29
134.0727 C9H10O+ 1 134.0726 0.25
135.0441 C8H7O2+ 1 135.0441 0.18
135.0806 C9H11O+ 1 135.0804 1.1
136.0519 C8H8O2+ 1 136.0519 0.36
137.0597 C8H9O2+ 1 137.0597 0.25
138.0675 C8H10O2+ 1 138.0675 -0.01
139.0754 C8H11O2+ 1 139.0754 0.53
144.057 C10H8O+ 1 144.057 -0.04
144.0808 C10H10N+ 1 144.0808 0.17
145.0648 C10H9O+ 1 145.0648 0.06
146.0601 C9H8NO+ 1 146.06 0.27
146.0727 C10H10O+ 1 146.0726 0.37
146.0966 C10H12N+ 1 146.0964 0.99
147.0806 C10H11O+ 1 147.0804 1.01
149.0596 C9H9O2+ 1 149.0597 -0.44
149.0961 C10H13O+ 1 149.0961 0.26
150.0676 C9H10O2+ 1 150.0675 0.33
151.0754 C9H11O2+ 1 151.0754 0.29
155.0604 C10H7N2+ 1 155.0604 0.42
156.0809 C11H10N+ 1 156.0808 0.99
158.0724 C11H10O+ 1 158.0726 -1.12
158.0967 C11H12N+ 1 158.0964 2.05
159.068 C10H9NO+ 1 159.0679 0.66
159.0805 C11H11O+ 1 159.0804 0.24
160.0758 C10H10NO+ 1 160.0757 0.68
160.0883 C11H12O+ 1 160.0883 0.21
161.0598 C10H9O2+ 1 161.0597 0.58
161.096 C11H13O+ 1 161.0961 -0.38
162.0677 C10H10O2+ 1 162.0675 1.04
163.0756 C10H11O2+ 1 163.0754 1.31
164.0832 C10H12O2+ 1 164.0832 0.18
165.091 C10H13O2+ 1 165.091 0.14
172.0757 C11H10NO+ 1 172.0757 0.06
173.0837 C11H11NO+ 1 173.0835 0.84
173.0957 C12H13O+ 1 173.0961 -2.2
174.0549 C10H8NO2+ 1 174.055 -0.43
174.0914 C11H12NO+ 1 174.0913 0.51
175.0625 C10H9NO2+ 1 175.0628 -1.31
175.0755 C11H11O2+ 1 175.0754 0.88
176.0705 C10H10NO2+ 1 176.0706 -0.43
176.0829 C11H12O2+ 1 176.0832 -1.43
177.091 C11H13O2+ 1 177.091 0.19
186.0913 C12H12NO+ 1 186.0913 -0.22
187.0991 C12H13NO+ 1 187.0992 -0.51
188.0708 C11H10NO2+ 1 188.0706 1.09
190.0865 C11H12NO2+ 1 190.0863 1.24
199.0994 C13H13NO+ 1 199.0992 1.43
202.0863 C12H12NO2+ 1 202.0863 0.17
203.094 C12H13NO2+ 1 203.0941 -0.25
204.1019 C12H14NO2+ 1 204.1019 -0.03
214.1226 C14H16NO+ 1 214.1226 -0.38
216.1025 C13H14NO2+ 1 216.1019 2.61
233.1286 C13H17N2O2+ 1 233.1285 0.5
244.1328 C15H18NO2+ 1 244.1332 -1.54
247.1441 C14H19N2O2+ 1 247.1441 -0.18
PK$NUM_PEAK: 97
PK$PEAK: m/z int. rel.int.
57.0573 6224.1 16
65.0386 13501.6 35
67.0543 35782.7 94
69.0699 6638.5 17
70.0652 94010.4 248
72.0809 5727.3 15
77.0386 37797.3 99
78.0465 17073.3 45
79.0543 59054.8 155
80.0495 15663 41
81.0573 9729.2 25
91.0543 92290.8 243
93.0699 15778 41
94.0415 7114.5 18
94.0652 21919 57
95.0492 88021.9 232
95.0856 19084.7 50
96.0809 9319 24
103.0543 64799.2 171
105.0336 6021 15
105.0699 66379.6 175
106.0651 8651.1 22
107.0492 162262.8 428
107.0729 20646 54
108.057 67349.1 177
109.0284 10911.5 28
109.0649 7681.9 20
115.0543 29103.8 76
116.0621 12042 31
117.0699 42649.1 112
118.0412 17622.8 46
119.0492 33497.8 88
120.0567 7977 21
121.0648 101169.1 267
122.036 8531.6 22
123.044 36867.1 97
124.052 55210.9 145
128.0495 10345.9 27
129.07 21151.6 55
131.0492 62506.5 165
132.0572 9790.2 25
133.0648 49455.5 130
134.0727 55463.3 146
135.0441 110134.8 290
135.0806 10007.3 26
136.0519 77935.6 205
137.0597 80580.8 212
138.0675 72662.3 191
139.0754 14553.1 38
144.057 25230.8 66
144.0808 31667.6 83
145.0648 43673.5 115
146.0601 87755.8 231
146.0727 127664.6 337
146.0966 11690.6 30
147.0806 29999.5 79
149.0596 25300.5 66
149.0961 8145.5 21
150.0676 78954.4 208
151.0754 378374 999
155.0604 7779.5 20
156.0809 10166.9 26
158.0724 6838.4 18
158.0967 5913.7 15
159.068 25091.2 66
159.0805 31427.4 82
160.0758 49317.9 130
160.0883 45297.6 119
161.0598 25973.5 68
161.096 17920.6 47
162.0677 15335.4 40
163.0756 13041.6 34
164.0832 11563.6 30
165.091 70887.8 187
172.0757 86461.6 228
173.0837 11305.1 29
173.0957 5979.1 15
174.0549 8395.7 22
174.0914 74961.9 197
175.0625 10392.4 27
175.0755 8350.9 22
176.0705 7480.5 19
176.0829 6553.4 17
177.091 49849.1 131
186.0913 18770.2 49
187.0991 12897.8 34
188.0708 30117.1 79
190.0865 12390.7 32
199.0994 10436.4 27
202.0863 46289.1 122
203.094 22429.5 59
204.1019 17425.9 46
214.1226 23499.6 62
216.1025 6183.2 16
233.1286 26268.4 69
244.1328 5500.4 14
247.1441 6389 16
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