ACCESSION: EA263703
RECORD_TITLE: D617; LC-ESI-ITFT; MS2; 30%; R=7500; [M+H]+
DATE: 2012.11.21
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: http://massbank.ufz.de/MassBank/files/license.html
COPYRIGHT: Copyright (C) 2011 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: IONIZATION ESI
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$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: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  70.0651 1 C4H8N+ 70.0651 -0.22
  122.0963 1 C8H12N+ 122.0964 -0.87
  136.0513 1 C8H8O2+ 136.0519 -4.34
  139.0747 1 C8H11O2+ 139.0754 -4.72
  151.0753 1 C9H11O2+ 151.0754 -0.3
  153.1385 1 C9H17N2+ 153.1386 -1.08
  165.091 1 C10H13O2+ 165.091 0.21
  177.0909 1 C11H13O2+ 177.091 -0.6
  217.1105 1 C13H15NO2+ 217.1097 3.41
  218.1174 1 C13H16NO2+ 218.1176 -0.62
  233.1538 1 C15H21O2+ 233.1536 0.96
  243.1384 1 C16H19O2+ 243.138 1.66
  245.1416 1 C15H19NO2+ 245.141 2.28
  248.1522 1 C14H20N2O2+ 248.1519 1.25
  260.1646 1 C16H22NO2+ 260.1645 0.48
  264.1962 1 C16H26NO2+ 264.1958 1.34
  291.2071 1 C17H27N2O2+ 291.2067 1.26
PK$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
