MassBank Record: EA263704



 D617; LC-ESI-ITFT; MS2; CE: 45%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA263704
RECORD_TITLE: D617; LC-ESI-ITFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) AC$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: splash10-0j6v-0790000000-78a3aed7c008b2d701fd PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 70.0652 C4H8N+ 1 70.0651 0.78 72.0807 C4H10N+ 1 72.0808 -1.33 80.0497 C5H6N+ 1 80.0495 2.55 81.0572 C5H7N+ 1 81.0573 -0.99 84.0806 C5H10N+ 1 84.0808 -1.97 94.0653 C6H8N+ 1 94.0651 2.17 95.0856 C7H11+ 1 95.0855 0.88 96.0808 C6H10N+ 1 96.0808 0.04 105.0697 C8H9+ 1 105.0699 -1.68 108.0808 C7H10N+ 1 108.0808 0.59 110.0967 C7H12N+ 1 110.0964 2.58 122.0965 C8H12N+ 1 122.0964 0.28 124.052 C7H8O2+ 1 124.0519 1.04 126.1278 C8H16N+ 1 126.1277 0.19 131.0492 C9H7O+ 1 131.0491 0.14 136.052 C8H8O2+ 1 136.0519 0.65 137.0597 C8H9O2+ 1 137.0597 0.18 138.0677 C8H10O2+ 1 138.0675 1.01 139.0755 C8H11O2+ 1 139.0754 0.82 146.0728 C10H10O+ 1 146.0726 1.46 150.0677 C9H10O2+ 1 150.0675 1.46 151.0754 C9H11O2+ 1 151.0754 0.56 153.1388 C9H17N2+ 1 153.1386 1.47 162.0676 C10H10O2+ 1 162.0675 0.3 163.0753 C10H11O2+ 1 163.0754 -0.16 164.0831 C10H12O2+ 1 164.0832 -0.74 165.0911 C10H13O2+ 1 165.091 0.63 175.0756 C11H11O2+ 1 175.0754 1.68 176.0713 C10H10NO2+ 1 176.0706 4.23 176.0838 C11H12O2+ 1 176.0832 3.34 177.0911 C11H13O2+ 1 177.091 0.47 179.1072 C11H15O2+ 1 179.1067 2.92 186.0915 C12H12NO+ 1 186.0913 0.59 187.0994 C12H13NO+ 1 187.0992 1.36 189.0901 C12H13O2+ 1 189.091 -4.95 190.0869 C11H12NO2+ 1 190.0863 3.6 191.1065 C12H15O2+ 1 191.1067 -0.71 193.1227 C12H17O2+ 1 193.1223 1.83 197.0953 C14H13O+ 1 197.0961 -4.12 202.0863 C12H12NO2+ 1 202.0863 -0.02 203.0945 C12H13NO2+ 1 203.0941 2.31 204.1025 C12H14NO2+ 1 204.1019 3.06 212.12 C15H16O+ 1 212.1196 2.28 214.1231 C14H16NO+ 1 214.1226 2.29 217.1101 C13H15NO2+ 1 217.1097 1.66 218.1178 C13H16NO2+ 1 218.1176 0.94 228.1152 C15H16O2+ 1 228.1145 3.15 229.1465 C15H19NO+ 1 229.1461 1.5 233.1288 C13H17N2O2+ 1 233.1285 1.35 233.1534 C15H21O2+ 1 233.1536 -0.71 243.1379 C16H19O2+ 1 243.138 -0.23 244.132 C15H18NO2+ 1 244.1332 -4.73 245.1414 C15H19NO2+ 1 245.141 1.51 247.1443 C14H19N2O2+ 1 247.1441 0.67 248.1521 C14H20N2O2+ 1 248.1519 0.65 249.1586 C14H21N2O2+ 1 249.1598 -4.67 260.1647 C16H22NO2+ 1 260.1645 0.59 264.1955 C16H26NO2+ 1 264.1958 -1.12 291.2068 C17H27N2O2+ 1 291.2067 0.36 PK$NUM_PEAK: 59 PK$PEAK: m/z int. rel.int. 70.0652 259520.2 151 72.0807 34633.3 20 80.0497 23273.5 13 81.0572 19362 11 84.0806 27400.5 16 94.0653 56606.3 33 95.0856 103553.4 60 96.0808 209105.1 122 105.0697 58923 34 108.0808 31730.2 18 110.0967 84855.1 49 122.0965 411885.6 241 124.052 78064.3 45 126.1278 43801 25 131.0492 21872.8 12 136.052 212241.6 124 137.0597 160547.4 93 138.0677 222768.8 130 139.0755 180853 105 146.0728 26636 15 150.0677 73438.4 42 151.0754 1592631.7 932 153.1388 142925.9 83 162.0676 20598.9 12 163.0753 60544.4 35 164.0831 55745.2 32 165.0911 844954.7 494 175.0756 26540.2 15 176.0713 36073.3 21 176.0838 14975.3 8 177.0911 1326864.8 776 179.1072 78973.5 46 186.0915 34213.8 20 187.0994 77424.4 45 189.0901 18515.6 10 190.0869 37377 21 191.1065 123828.1 72 193.1227 57061.8 33 197.0953 26917.1 15 202.0863 98591.4 57 203.0945 87432.8 51 204.1025 40198.3 23 212.12 45978.2 26 214.1231 48576.5 28 217.1101 254749 149 218.1178 532635.7 311 228.1152 57416.2 33 229.1465 41119.7 24 233.1288 263594 154 233.1534 267896.7 156 243.1379 233038.6 136 244.132 23874 13 245.1414 205809.2 120 247.1443 95298.1 55 248.1521 1160821.4 679 249.1586 24055.6 14 260.1647 1706810.3 999 264.1955 147365.7 86 291.2068 1668502.5 976 //