ACCESSION: MSBNK-Eawag-EA263709
RECORD_TITLE: D617; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [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$MASS_SPECTROMETRY: RESOLUTION 15000
AC$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
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