MassBank Record: EA263706



 D617; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA263706
RECORD_TITLE: D617; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) AC$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: splash10-0udi-1910000000-fa97a76832c799472534 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 67.0544 C5H7+ 1 67.0542 2.88 70.0652 C4H8N+ 1 70.0651 1.35 77.0386 C6H5+ 1 77.0386 0.17 78.0462 C6H6+ 1 78.0464 -2.2 79.0544 C6H7+ 1 79.0542 2.57 80.0495 C5H6N+ 1 80.0495 0.68 81.0575 C5H7N+ 1 81.0573 1.97 91.0542 C7H7+ 1 91.0542 -0.4 93.0701 C7H9+ 1 93.0699 2.18 94.0654 C6H8N+ 1 94.0651 2.7 95.0494 C6H7O+ 1 95.0491 2.3 95.0858 C7H11+ 1 95.0855 3.29 96.0809 C6H10N+ 1 96.0808 0.88 105.07 C8H9+ 1 105.0699 1.46 107.049 C7H7O+ 1 107.0491 -1.13 107.0732 C7H9N+ 1 107.073 2.61 108.0572 C7H8O+ 1 108.057 2.16 117.0699 C9H9+ 1 117.0699 0.54 121.0651 C8H9O+ 1 121.0648 2.22 122.0966 C8H12N+ 1 122.0964 1.84 123.0442 C7H7O2+ 1 123.0441 0.85 124.052 C7H8O2+ 1 124.0519 0.56 126.1278 C8H16N+ 1 126.1277 0.51 131.0489 C9H7O+ 1 131.0491 -1.54 132.0573 C9H8O+ 1 132.057 2.83 133.0648 C9H9O+ 1 133.0648 0.37 134.0727 C9H10O+ 1 134.0726 0.62 135.0442 C8H7O2+ 1 135.0441 0.85 136.0521 C8H8O2+ 1 136.0519 1.32 137.0599 C8H9O2+ 1 137.0597 1.12 138.0678 C8H10O2+ 1 138.0675 1.88 139.0752 C8H11O2+ 1 139.0754 -0.98 145.0653 C10H9O+ 1 145.0648 3.85 146.0604 C9H8NO+ 1 146.06 2.26 146.0728 C10H10O+ 1 146.0726 0.91 147.0806 C10H11O+ 1 147.0804 1.21 149.0601 C9H9O2+ 1 149.0597 2.91 149.0958 C10H13O+ 1 149.0961 -2.29 150.0676 C9H10O2+ 1 150.0675 0.26 151.0755 C9H11O2+ 1 151.0754 1.02 156.0802 C11H10N+ 1 156.0808 -3.56 159.0803 C11H11O+ 1 159.0804 -1.14 160.0759 C10H10NO+ 1 160.0757 1.43 160.0886 C11H12O+ 1 160.0883 2.27 161.0963 C11H13O+ 1 161.0961 1.23 162.068 C10H10O2+ 1 162.0675 3.14 163.0747 C10H11O2+ 1 163.0754 -4.02 164.0835 C10H12O2+ 1 164.0832 1.76 165.0912 C10H13O2+ 1 165.091 0.99 172.0758 C11H10NO+ 1 172.0757 0.64 173.0844 C11H11NO+ 1 173.0835 4.82 174.0915 C11H12NO+ 1 174.0913 0.69 175.0748 C11H11O2+ 1 175.0754 -3.06 177.0912 C11H13O2+ 1 177.091 1.1 179.1069 C11H15O2+ 1 179.1067 1.36 186.0917 C12H12NO+ 1 186.0913 2.15 187.0996 C12H13NO+ 1 187.0992 2.16 188.071 C11H10NO2+ 1 188.0706 2.21 190.0866 C11H12NO2+ 1 190.0863 2.08 191.1067 C12H15O2+ 1 191.1067 -0.03 192.1148 C12H16O2+ 1 192.1145 1.82 197.0963 C14H13O+ 1 197.0961 1.21 201.0917 C13H13O2+ 1 201.091 3.5 202.0863 C12H12NO2+ 1 202.0863 0.37 203.0948 C12H13NO2+ 1 203.0941 3.35 214.1224 C14H16NO+ 1 214.1226 -0.98 230.118 C14H16NO2+ 1 230.1176 1.98 233.1286 C13H17N2O2+ 1 233.1285 0.75 247.1437 C14H19N2O2+ 1 247.1441 -1.68 248.1509 C14H20N2O2+ 1 248.1519 -4.31 PK$NUM_PEAK: 70 PK$PEAK: m/z int. rel.int. 67.0544 48499.1 34 70.0652 205672.6 147 77.0386 45543.9 32 78.0462 24074.3 17 79.0544 49713.2 35 80.0495 59187.3 42 81.0575 23356.3 16 91.0542 131020.7 94 93.0701 21321.3 15 94.0654 88964.1 63 95.0494 81871.3 58 95.0858 74512.8 53 96.0809 66798.8 48 105.07 181401.5 130 107.049 94841.7 68 107.0732 40844.6 29 108.0572 52522.5 37 117.0699 68911.1 49 121.0651 164996.9 118 122.0966 49398.5 35 123.0442 94993.2 68 124.052 109384.3 78 126.1278 19008.3 13 131.0489 41975.6 30 132.0573 26562 19 133.0648 88246.3 63 134.0727 61532.4 44 135.0442 79430.9 57 136.0521 231676.4 166 137.0599 250465.2 180 138.0678 348881.7 250 139.0752 64037.3 46 145.0653 45198.8 32 146.0604 109873.2 78 146.0728 322954.3 232 147.0806 66828.1 48 149.0601 31759.5 22 149.0958 25460 18 150.0676 265026.9 190 151.0755 1389524.4 999 156.0802 26564.9 19 159.0803 65692 47 160.0759 79339.2 57 160.0886 110034.8 79 161.0963 47329.1 34 162.068 42781.1 30 163.0747 25449.1 18 164.0835 63563.2 45 165.0912 518215 372 172.0758 110208.1 79 173.0844 31944.3 22 174.0915 178033.3 127 175.0748 30621.9 22 177.0912 290685.9 208 179.1069 34258.9 24 186.0917 56888.9 40 187.0996 84861.9 61 188.071 74083.7 53 190.0866 56721.2 40 191.1067 61878.2 44 192.1148 75082.7 53 197.0963 23139.9 16 201.0917 21974 15 202.0863 246067.1 176 203.0948 78951.6 56 214.1224 93506.8 67 230.118 34910.9 25 233.1286 194709.8 139 247.1437 59521.5 42 248.1509 19044.3 13 //