MassBank Record: EA263705



 D617; LC-ESI-ITFT; MS2; CE: 60%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA263705
RECORD_TITLE: D617; LC-ESI-ITFT; MS2; CE: 60%; R=7500; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) AC$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: splash10-0uxr-0920000000-43775fc36f2ea5b4b135 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 67.0542 C5H7+ 1 67.0542 -0.55 70.0652 C4H8N+ 1 70.0651 1.35 72.0805 C4H10N+ 1 72.0808 -3.83 79.054 C6H7+ 1 79.0542 -3.12 80.0494 C5H6N+ 1 80.0495 -1.44 91.0546 C7H7+ 1 91.0542 3.66 93.0695 C7H9+ 1 93.0699 -4.48 94.0651 C6H8N+ 1 94.0651 -0.59 95.0855 C7H11+ 1 95.0855 -0.28 96.0808 C6H10N+ 1 96.0808 0.56 105.07 C8H9+ 1 105.0699 1.08 106.041 C7H6O+ 1 106.0413 -2.89 107.0491 C7H7O+ 1 107.0491 0.08 107.0734 C7H9N+ 1 107.073 4.2 108.0807 C7H10N+ 1 108.0808 -0.42 110.0963 C7H12N+ 1 110.0964 -1.23 117.0694 C9H9+ 1 117.0699 -4.41 121.0646 C8H9O+ 1 121.0648 -1.83 122.0965 C8H12N+ 1 122.0964 0.44 123.044 C7H7O2+ 1 123.0441 -0.7 124.0521 C7H8O2+ 1 124.0519 1.85 126.128 C8H16N+ 1 126.1277 1.94 131.0493 C9H7O+ 1 131.0491 0.98 133.0643 C9H9O+ 1 133.0648 -3.32 134.0731 C9H10O+ 1 134.0726 3.76 136.052 C8H8O2+ 1 136.0519 1.17 137.0598 C8H9O2+ 1 137.0597 0.32 138.0676 C8H10O2+ 1 138.0675 0.57 139.0753 C8H11O2+ 1 139.0754 -0.47 145.0644 C10H9O+ 1 145.0648 -2.9 146.0727 C10H10O+ 1 146.0726 0.85 147.0807 C10H11O+ 1 147.0804 1.83 149.0598 C9H9O2+ 1 149.0597 0.36 149.0965 C10H13O+ 1 149.0961 3.01 150.0675 C9H10O2+ 1 150.0675 -0.34 151.0754 C9H11O2+ 1 151.0754 0.49 153.1382 C9H17N2+ 1 153.1386 -3.04 159.0806 C11H11O+ 1 159.0804 1.31 160.0752 C10H10NO+ 1 160.0757 -3.13 160.0882 C11H12O+ 1 160.0883 -0.54 162.0678 C10H10O2+ 1 162.0675 1.78 163.0757 C10H11O2+ 1 163.0754 2.11 164.083 C10H12O2+ 1 164.0832 -1.41 165.0911 C10H13O2+ 1 165.091 0.81 174.0912 C11H12NO+ 1 174.0913 -1.04 176.0705 C10H10NO2+ 1 176.0706 -0.54 176.0838 C11H12O2+ 1 176.0832 3.34 177.0911 C11H13O2+ 1 177.091 0.59 179.1066 C11H15O2+ 1 179.1067 -0.31 186.0909 C12H12NO+ 1 186.0913 -2.47 187.0993 C12H13NO+ 1 187.0992 0.61 188.0706 C11H10NO2+ 1 188.0706 0.19 190.0871 C11H12NO2+ 1 190.0863 4.66 191.1064 C12H15O2+ 1 191.1067 -1.39 192.1145 C12H16O2+ 1 192.1145 0.25 201.091 C13H13O2+ 1 201.091 0.12 202.0863 C12H12NO2+ 1 202.0863 0.32 203.0942 C12H13NO2+ 1 203.0941 0.39 212.1191 C15H16O+ 1 212.1196 -1.96 214.1231 C14H16NO+ 1 214.1226 2.29 216.1028 C13H14NO2+ 1 216.1019 4.37 217.1095 C13H15NO2+ 1 217.1097 -1.29 218.1176 C13H16NO2+ 1 218.1176 0.16 220.1325 C13H18NO2+ 1 220.1332 -3.11 230.1165 C14H16NO2+ 1 230.1176 -4.45 233.1285 C13H17N2O2+ 1 233.1285 0.24 233.1547 C15H21O2+ 1 233.1536 4.69 244.1338 C15H18NO2+ 1 244.1332 2.6 245.1413 C15H19NO2+ 1 245.141 1.18 247.144 C14H19N2O2+ 1 247.1441 -0.26 248.1517 C14H20N2O2+ 1 248.1519 -1.09 PK$NUM_PEAK: 71 PK$PEAK: m/z int. rel.int. 67.0542 29996.5 16 70.0652 262567 141 72.0805 21836.7 11 79.054 37374.5 20 80.0494 33725.8 18 91.0546 26993.7 14 93.0695 24609.5 13 94.0651 80422.9 43 95.0855 153202.1 82 96.0808 166379.4 89 105.07 116308.4 62 106.041 20081.2 10 107.0491 26603.5 14 107.0734 30607.8 16 108.0807 24420.7 13 110.0963 33902.3 18 117.0694 31234.1 16 121.0646 103097.7 55 122.0965 195399.5 104 123.044 31665.4 17 124.0521 95289.1 51 126.128 28023.7 15 131.0493 36752.5 19 133.0643 41198 22 134.0731 23162.5 12 136.052 309114.2 166 137.0598 232628 124 138.0676 464932.7 249 139.0753 121074.7 65 145.0644 33436.2 17 146.0727 225315.8 121 147.0807 38702.6 20 149.0598 20782.5 11 149.0965 20650.1 11 150.0675 202296.3 108 151.0754 1859871.3 999 153.1382 25748.6 13 159.0806 49345.7 26 160.0752 26405.8 14 160.0882 70252.9 37 162.0678 57534.6 30 163.0757 30675.6 16 164.083 100531 53 165.0911 1028283.5 552 174.0912 62564.5 33 176.0705 50673.6 27 176.0838 39727.2 21 177.0911 918435.9 493 179.1066 55918.6 30 186.0909 74973.4 40 187.0993 156525.4 84 188.0706 56095.2 30 190.0871 67760.2 36 191.1064 179979.5 96 192.1145 122765.6 65 201.091 41479 22 202.0863 366625.3 196 203.0942 159083.7 85 212.1191 42664.7 22 214.1231 47387.8 25 216.1028 33255.9 17 217.1095 141228.5 75 218.1176 232250.2 124 220.1325 40198.5 21 230.1165 62131.1 33 233.1285 418147 224 233.1547 29823.7 16 244.1338 57284 30 245.1413 51592.9 27 247.144 121448.4 65 248.1517 133353.4 71 //