ACCESSION: MSBNK-Eawag-EA263714
RECORD_TITLE: D617; LC-ESI-ITFT; MS2; CE: 35%; 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$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (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$SPLASH: splash10-01ot-0090000000-a11aad23192e8843f90c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
96.0808 C6H10N+ 1 96.0808 0.67
110.0965 C7H12N+ 1 110.0964 0.95
122.0965 C8H12N+ 1 122.0964 0.44
126.1278 C8H16N+ 1 126.1277 0.75
136.0519 C8H8O2+ 1 136.0519 -0.01
137.0598 C8H9O2+ 1 137.0597 0.76
139.0755 C8H11O2+ 1 139.0754 1.04
151.0754 C9H11O2+ 1 151.0754 0.56
153.1387 C9H17N2+ 1 153.1386 0.62
163.0754 C10H11O2+ 1 163.0754 0.21
165.0911 C10H13O2+ 1 165.091 0.45
175.0754 C11H11O2+ 1 175.0754 0.42
176.0707 C10H10NO2+ 1 176.0706 0.48
177.0911 C11H13O2+ 1 177.091 0.36
179.1069 C11H15O2+ 1 179.1067 1.31
190.0863 C11H12NO2+ 1 190.0863 0.13
201.091 C13H13O2+ 1 201.091 0.22
203.1065 C13H15O2+ 1 203.1067 -0.92
204.1019 C12H14NO2+ 1 204.1019 0.22
212.12 C15H16O+ 1 212.1196 2.04
215.1068 C14H15O2+ 1 215.1067 0.44
217.1096 C13H15NO2+ 1 217.1097 -0.37
217.1226 C14H17O2+ 1 217.1223 1.58
218.1177 C13H16NO2+ 1 218.1176 0.66
219.1381 C14H19O2+ 1 219.138 0.52
220.1333 C13H18NO2+ 1 220.1332 0.57
228.1145 C15H16O2+ 1 228.1145 0.13
229.1455 C15H19NO+ 1 229.1461 -2.69
231.1382 C15H19O2+ 1 231.138 0.92
232.1333 C14H18NO2+ 1 232.1332 0.58
233.1284 C13H17N2O2+ 1 233.1285 -0.36
233.1537 C15H21O2+ 1 233.1536 0.4
243.1381 C16H19O2+ 1 243.138 0.71
245.1411 C15H19NO2+ 1 245.141 0.08
247.1442 C14H19N2O2+ 1 247.1441 0.31
248.1522 C14H20N2O2+ 1 248.1519 1.13
249.1597 C14H21N2O2+ 1 249.1598 -0.06
260.1648 C16H22NO2+ 1 260.1645 1.09
264.1958 C16H26NO2+ 1 264.1958 -0.17
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
96.0808 10313.9 2
110.0965 12349.2 3
122.0965 63682.1 16
126.1278 11215.2 2
136.0519 16444.9 4
137.0598 10534.4 2
139.0755 17817.6 4
151.0754 131366.2 34
153.1387 25476.1 6
163.0754 20260.5 5
165.0911 36557.3 9
175.0754 25188.6 6
176.0707 23277.2 6
177.0911 193699.9 50
179.1069 5838.5 1
190.0863 9346.9 2
201.091 8259.3 2
203.1065 6548.7 1
204.1019 4841.8 1
212.12 9767.5 2
215.1068 8463.5 2
217.1096 16364.3 4
217.1226 14272.9 3
218.1177 67874 17
219.1381 11323.7 2
220.1333 8840.6 2
228.1145 12707 3
229.1455 7636.7 2
231.1382 11142.8 2
232.1333 30225.1 7
233.1284 43944.7 11
233.1537 127549.2 33
243.1381 186862.4 49
245.1411 38444.5 10
247.1442 72318.3 18
248.1522 3805064 999
249.1597 107126.3 28
260.1648 3411692.9 895
264.1958 84554.8 22
//
