MassBank Record: EA263709



 D617; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA263709
RECORD_TITLE: D617; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [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 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: splash10-0006-0090000000-aa23edcedb7045a6d250 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 70.0651 C4H8N+ 1 70.0651 0.2 72.0809 C4H10N+ 1 72.0808 2 96.0809 C6H10N+ 1 96.0808 1.71 122.0965 C8H12N+ 1 122.0964 0.36 124.0523 C7H8O2+ 1 124.0519 3.3 136.052 C8H8O2+ 1 136.0519 0.73 138.0675 C8H10O2+ 1 138.0675 -0.15 139.0753 C8H11O2+ 1 139.0754 -0.19 151.0754 C9H11O2+ 1 151.0754 0.29 153.1388 C9H17N2+ 1 153.1386 0.95 165.0909 C10H13O2+ 1 165.091 -0.7 176.071 C10H10NO2+ 1 176.0706 2.19 177.091 C11H13O2+ 1 177.091 -0.15 203.1064 C13H15O2+ 1 203.1067 -1.41 217.1095 C13H15NO2+ 1 217.1097 -1.11 218.1179 C13H16NO2+ 1 218.1176 1.49 233.1536 C15H21O2+ 1 233.1536 0.14 243.138 C16H19O2+ 1 243.138 0.02 245.1414 C15H19NO2+ 1 245.141 1.67 248.1519 C14H20N2O2+ 1 248.1519 0.04 260.1646 C16H22NO2+ 1 260.1645 0.4 264.1955 C16H26NO2+ 1 264.1958 -1.19 291.207 C17H27N2O2+ 1 291.2067 1.05 PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 70.0651 58282.6 6 72.0809 10964.9 1 96.0809 20662.2 2 122.0965 70309.3 7 124.0523 11662.1 1 136.052 27548.6 3 138.0675 22203.9 2 139.0753 26028.9 2 151.0754 195381.1 21 153.1388 41744.3 4 165.0909 73091 8 176.071 13656.6 1 177.091 145699.5 16 203.1064 9771.5 1 217.1095 24880.5 2 218.1179 66660.6 7 233.1536 85641.2 9 243.138 71083.5 7 245.1414 42352.4 4 248.1519 469760.9 51 260.1646 1576624.9 174 264.1955 71532.9 7 291.207 9034712 999 //