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MassBank Record: MSBNK-Eawag-EA263702

D617; LC-ESI-ITFT; MS2; CE: 15%; R=7500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Eawag-EA263702
RECORD_TITLE: D617; LC-ESI-ITFT; MS2; CE: 15%; 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 HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$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$SPLASH: splash10-0006-0090000000-0838f19b1501a753f666
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  291.2073 C17H27N2O2+ 1 291.2067 1.94
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
  291.2073 16477284.1 999
//

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