MassBank Record: EA263703



 D617; LC-ESI-ITFT; MS2; CE: 30%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA263703
RECORD_TITLE: D617; LC-ESI-ITFT; MS2; CE: 30%; 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 HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) AC$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: splash10-0006-0090000000-978c3997fb64a74bd876 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 70.0651 C4H8N+ 1 70.0651 -0.22 122.0963 C8H12N+ 1 122.0964 -0.87 136.0513 C8H8O2+ 1 136.0519 -4.34 139.0747 C8H11O2+ 1 139.0754 -4.72 151.0753 C9H11O2+ 1 151.0754 -0.3 153.1385 C9H17N2+ 1 153.1386 -1.08 165.091 C10H13O2+ 1 165.091 0.21 177.0909 C11H13O2+ 1 177.091 -0.6 217.1105 C13H15NO2+ 1 217.1097 3.41 218.1174 C13H16NO2+ 1 218.1176 -0.62 233.1538 C15H21O2+ 1 233.1536 0.96 243.1384 C16H19O2+ 1 243.138 1.66 245.1416 C15H19NO2+ 1 245.141 2.28 248.1522 C14H20N2O2+ 1 248.1519 1.25 260.1646 C16H22NO2+ 1 260.1645 0.48 264.1962 C16H26NO2+ 1 264.1958 1.34 291.2071 C17H27N2O2+ 1 291.2067 1.26 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 70.0651 48014 3 122.0963 92485.7 7 136.0513 47357 3 139.0747 59741.4 4 151.0753 285554 22 153.1385 60104.2 4 165.091 105397.9 8 177.0909 234645.5 18 217.1105 43315.7 3 218.1174 118467.1 9 233.1538 108759.1 8 243.1384 107751 8 245.1416 58101.6 4 248.1522 736432.3 58 260.1646 2120566.9 167 264.1962 99419.9 7 291.2071 12615843.5 999 //