ACCESSION: MSBNK-Eawag-EA263703
RECORD_TITLE: D617; LC-ESI-ITFT; MS2; CE: 30%; 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 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
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