ACCESSION: MSBNK-Eawag-EA263712
RECORD_TITLE: D617; LC-ESI-ITFT; MS2; CE: 75%; 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 75 % (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$SPLASH: splash10-0udi-1910000000-f76de07b3c19c41b7677
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0543 C5H7+ 1 67.0542 1.24
69.0699 C5H9+ 1 69.0699 0.19
70.0652 C4H8N+ 1 70.0651 0.92
72.0807 C4H10N+ 1 72.0808 -1.61
77.0386 C6H5+ 1 77.0386 -0.09
78.0465 C6H6+ 1 78.0464 1.77
79.0543 C6H7+ 1 79.0542 0.55
80.0495 C5H6N+ 1 80.0495 0.8
81.0572 C5H7N+ 1 81.0573 -0.75
84.0808 C5H10N+ 1 84.0808 0.41
91.0543 C7H7+ 1 91.0542 0.48
93.07 C7H9+ 1 93.0699 1.65
94.0651 C6H8N+ 1 94.0651 0.05
95.0492 C6H7O+ 1 95.0491 0.62
95.0857 C7H11+ 1 95.0855 1.3
96.0808 C6H10N+ 1 96.0808 0.77
103.0544 C8H7+ 1 103.0542 1.59
105.0699 C8H9+ 1 105.0699 0.03
106.0413 C7H6O+ 1 106.0413 -0.53
106.0656 C7H8N+ 1 106.0651 4
107.0492 C7H7O+ 1 107.0491 0.64
107.073 C7H9N+ 1 107.073 -0.01
108.057 C7H8O+ 1 108.057 0.4
108.0807 C7H10N+ 1 108.0808 -1.07
115.0545 C9H7+ 1 115.0542 2.38
116.0621 C9H8+ 1 116.0621 0.5
117.07 C9H9+ 1 117.0699 1.31
118.0412 C8H6O+ 1 118.0413 -1.24
119.0491 C8H7O+ 1 119.0491 -0.09
121.0649 C8H9O+ 1 121.0648 0.73
122.0964 C8H12N+ 1 122.0964 -0.21
123.0442 C7H7O2+ 1 123.0441 0.93
124.052 C7H8O2+ 1 124.0519 0.64
126.1278 C8H16N+ 1 126.1277 0.51
129.0702 C10H9+ 1 129.0699 2.89
131.0492 C9H7O+ 1 131.0491 0.45
132.0568 C9H8O+ 1 132.057 -1.26
133.065 C9H9O+ 1 133.0648 1.34
134.0727 C9H10O+ 1 134.0726 0.33
135.0443 C8H7O2+ 1 135.0441 1.81
135.0806 C9H11O+ 1 135.0804 1.32
136.052 C8H8O2+ 1 136.0519 0.51
137.0597 C8H9O2+ 1 137.0597 0.25
138.0676 C8H10O2+ 1 138.0675 0.28
139.0753 C8H11O2+ 1 139.0754 -0.4
144.0566 C10H8O+ 1 144.057 -2.54
145.065 C10H9O+ 1 145.0648 1.09
146.06 C9H8NO+ 1 146.06 -0.34
146.0727 C10H10O+ 1 146.0726 0.37
147.0805 C10H11O+ 1 147.0804 0.47
149.06 C9H9O2+ 1 149.0597 2.17
149.096 C10H13O+ 1 149.0961 -0.28
150.0676 C9H10O2+ 1 150.0675 0.59
151.0755 C9H11O2+ 1 151.0754 0.69
158.0732 C11H10O+ 1 158.0726 3.82
158.0964 C11H12N+ 1 158.0964 -0.42
159.0804 C11H11O+ 1 159.0804 -0.07
160.0759 C10H10NO+ 1 160.0757 1.43
160.0882 C11H12O+ 1 160.0883 -0.23
161.0599 C10H9O2+ 1 161.0597 1.02
161.0962 C11H13O+ 1 161.0961 0.67
162.0675 C10H10O2+ 1 162.0675 -0.38
163.0755 C10H11O2+ 1 163.0754 0.64
164.0834 C10H12O2+ 1 164.0832 1.15
165.0911 C10H13O2+ 1 165.091 0.33
172.0759 C11H10NO+ 1 172.0757 1.33
173.0965 C12H13O+ 1 173.0961 2.53
174.0549 C10H8NO2+ 1 174.055 -0.32
174.0915 C11H12NO+ 1 174.0913 0.8
175.062 C10H9NO2+ 1 175.0628 -4.34
175.0756 C11H11O2+ 1 175.0754 1.34
176.0709 C10H10NO2+ 1 176.0706 1.51
176.0836 C11H12O2+ 1 176.0832 2.21
177.091 C11H13O2+ 1 177.091 0.14
186.0914 C12H12NO+ 1 186.0913 0.54
187.0992 C12H13NO+ 1 187.0992 0.34
188.0705 C11H10NO2+ 1 188.0706 -0.77
189.0783 C11H11NO2+ 1 189.0784 -0.69
189.0907 C12H13O2+ 1 189.091 -1.88
190.0863 C11H12NO2+ 1 190.0863 0.29
191.1065 C12H15O2+ 1 191.1067 -0.66
192.1144 C12H16O2+ 1 192.1145 -0.42
197.0961 C14H13O+ 1 197.0961 -0.01
199.0986 C13H13NO+ 1 199.0992 -2.89
202.0864 C12H12NO2+ 1 202.0863 0.47
203.0943 C12H13NO2+ 1 203.0941 0.89
204.1024 C12H14NO2+ 1 204.1019 2.33
214.1226 C14H16NO+ 1 214.1226 -0.05
216.1019 C13H14NO2+ 1 216.1019 0.16
218.1174 C13H16NO2+ 1 218.1176 -0.8
230.1169 C14H16NO2+ 1 230.1176 -2.67
233.1285 C13H17N2O2+ 1 233.1285 0.07
244.1334 C15H18NO2+ 1 244.1332 0.88
247.1447 C14H19N2O2+ 1 247.1441 2.21
PK$NUM_PEAK: 94
PK$PEAK: m/z int. rel.int.
67.0543 29463.5 36
69.0699 11377.9 14
70.0652 124902.6 154
72.0807 8835 10
77.0386 17725.2 21
78.0465 12364.8 15
79.0543 49178.3 60
80.0495 24203.2 29
81.0572 9376.7 11
84.0808 10016.3 12
91.0543 72023.7 89
93.07 17131.3 21
94.0651 37255.9 46
95.0492 49077.7 60
95.0857 50975.3 63
96.0808 36408.8 45
103.0544 35679 44
105.0699 77240.4 95
106.0413 7908 9
106.0656 7240.2 8
107.0492 64655.4 79
107.073 22457.2 27
108.057 27606.1 34
108.0807 11078.4 13
115.0545 14176 17
116.0621 8060.3 9
117.07 42967.7 53
118.0412 8806.7 10
119.0491 24008.3 29
121.0649 82259.3 101
122.0964 20118.9 24
123.0442 39783.2 49
124.052 65156.1 80
126.1278 9296.9 11
129.0702 14210.9 17
131.0492 36369.8 44
132.0568 9855.8 12
133.065 48461 59
134.0727 40387.2 49
135.0443 34355.8 42
135.0806 25576.4 31
136.052 149191.9 184
137.0597 130447.1 161
138.0676 195415.8 241
139.0753 42978.9 53
144.0566 20862.5 25
145.065 36630 45
146.06 59323.4 73
146.0727 192618.8 238
147.0805 38268.7 47
149.06 23463.9 29
149.096 13831.2 17
150.0676 165592.2 204
151.0755 807978.7 999
158.0732 9611.3 11
158.0964 7219.2 8
159.0804 38779.2 47
160.0759 42160 52
160.0882 73214.9 90
161.0599 15093.4 18
161.0962 22774.9 28
162.0675 32654.4 40
163.0755 23119.8 28
164.0834 43797.3 54
165.0911 325673.3 402
172.0759 66254.5 81
173.0965 7879.5 9
174.0549 9749.6 12
174.0915 95889.5 118
175.062 10623.1 13
175.0756 15105.3 18
176.0709 33914.1 41
176.0836 23247.5 28
177.091 174703.6 216
186.0914 30065.2 37
187.0992 61308.7 75
188.0705 51007.4 63
189.0783 18875.7 23
189.0907 11715.5 14
190.0863 35788.9 44
191.1065 44915.9 55
192.1144 45257.8 55
197.0961 11603.2 14
199.0986 7673.4 9
202.0864 158972.6 196
203.0943 51037.8 63
204.1024 15784.6 19
214.1226 38844.3 48
216.1019 12773.5 15
218.1174 15506.3 19
230.1169 19784.5 24
233.1285 131136.9 162
244.1334 26304.1 32
247.1447 34834.6 43
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