ACCESSION: MSBNK-Eawag-EA263701
RECORD_TITLE: D617; LC-ESI-ITFT; MS2; CE: 35%; 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$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (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$SPLASH: splash10-01ot-0090000000-2897763a114ddb39d24a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
96.0804 C6H10N+ 1 96.0808 -4.22
122.0966 C8H12N+ 1 122.0964 1.75
136.052 C8H8O2+ 1 136.0519 0.88
151.0755 C9H11O2+ 1 151.0754 0.69
153.1387 C9H17N2+ 1 153.1386 0.82
163.0757 C10H11O2+ 1 163.0754 2.42
165.091 C10H13O2+ 1 165.091 0.21
175.0755 C11H11O2+ 1 175.0754 0.99
177.0912 C11H13O2+ 1 177.091 1.21
203.1059 C13H15O2+ 1 203.1067 -3.97
215.1062 C14H15O2+ 1 215.1067 -2.35
218.1177 C13H16NO2+ 1 218.1176 0.8
219.1384 C14H19O2+ 1 219.138 1.89
231.1382 C15H19O2+ 1 231.138 1.1
232.1339 C14H18NO2+ 1 232.1332 2.91
233.1286 C13H17N2O2+ 1 233.1285 0.84
233.1536 C15H21O2+ 1 233.1536 0.19
243.1382 C16H19O2+ 1 243.138 1.13
245.1416 C15H19NO2+ 1 245.141 2.2
247.1449 C14H19N2O2+ 1 247.1441 3.22
248.1523 C14H20N2O2+ 1 248.1519 1.37
249.1599 C14H21N2O2+ 1 249.1598 0.58
260.1649 C16H22NO2+ 1 260.1645 1.36
264.1959 C16H26NO2+ 1 264.1958 0.32
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
96.0804 25957 2
122.0966 149698.9 13
136.052 63053.7 5
151.0755 463026.2 40
153.1387 52521.3 4
163.0757 68981.6 6
165.091 111067.7 9
175.0755 99297.4 8
177.0912 555265.7 48
203.1059 26534.9 2
215.1062 55836.7 4
218.1177 210024.3 18
219.1384 58808.9 5
231.1382 47317.6 4
232.1339 62253.3 5
233.1286 160630.9 14
233.1536 400180.7 35
243.1382 571084.7 50
245.1416 104705.4 9
247.1449 187063.4 16
248.1523 11325326.8 999
249.1599 275513.9 24
260.1649 10271607.5 906
264.1959 220540.9 19
//
