MassBank Record: EA263701



 D617; LC-ESI-ITFT; MS2; CE: 35%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA263701
RECORD_TITLE: D617; LC-ESI-ITFT; MS2; CE: 35%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs MDepartment of Environmental Chemistry, Eawag, Schymanski EDepartment of Environmental Chemistry, Eawag, Singer HDepartment of Environmental Chemistry, Eawag, 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
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 //