ACCESSION: EA263710
RECORD_TITLE: D617; LC-ESI-ITFT; MS2; 45%; R=15000; [M+H]+
DATE: 2012.11.21
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: http://massbank.ufz.de/MassBank/files/license.html
COPYRIGHT: Copyright (C) 2011 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: IONIZATION ESI
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  57.0574 1 C3H7N+ 57.0573 1.22
  70.0652 1 C4H8N+ 70.0651 0.63
  72.0808 1 C4H10N+ 72.0808 0.89
  79.0542 1 C6H7+ 79.0542 -0.21
  80.0496 1 C5H6N+ 80.0495 1.8
  81.0701 1 C6H9+ 81.0699 3.12
  84.0807 1 C5H10N+ 84.0808 -0.43
  94.0651 1 C6H8N+ 94.0651 -0.17
  95.0856 1 C7H11+ 95.0855 0.77
  96.0808 1 C6H10N+ 96.0808 0.36
  105.0699 1 C8H9+ 105.0699 -0.16
  108.0807 1 C7H10N+ 108.0808 -0.42
  110.0965 1 C7H12N+ 110.0964 0.67
  121.0646 1 C8H9O+ 121.0648 -1.66
  122.0965 1 C8H12N+ 122.0964 0.36
  124.0519 1 C7H8O2+ 124.0519 0.23
  126.1277 1 C8H16N+ 126.1277 -0.44
  136.0519 1 C8H8O2+ 136.0519 0.36
  137.0596 1 C8H9O2+ 137.0597 -0.48
  138.0675 1 C8H10O2+ 138.0675 -0.22
  139.0754 1 C8H11O2+ 139.0754 0.24
  146.0726 1 C10H10O+ 146.0726 -0.04
  150.0677 1 C9H10O2+ 150.0675 0.86
  151.0754 1 C9H11O2+ 151.0754 0.56
  153.1387 1 C9H17N2+ 153.1386 0.36
  159.0805 1 C11H11O+ 159.0804 0.56
  162.0674 1 C10H10O2+ 162.0675 -0.75
  163.0753 1 C10H11O2+ 163.0754 -0.28
  164.0831 1 C10H12O2+ 164.0832 -0.49
  165.091 1 C10H13O2+ 165.091 0.27
  176.0711 1 C10H10NO2+ 176.0706 2.75
  176.0838 1 C11H12O2+ 176.0832 3.63
  177.091 1 C11H13O2+ 177.091 0.19
  178.0997 1 C11H14O2+ 178.0988 4.93
  179.1066 1 C11H15O2+ 179.1067 -0.43
  186.0916 1 C12H12NO+ 186.0913 1.23
  187.0991 1 C12H13NO+ 187.0992 -0.3
  190.0862 1 C11H12NO2+ 190.0863 -0.08
  191.1067 1 C12H15O2+ 191.1067 0.18
  192.1145 1 C12H16O2+ 192.1145 0.31
  193.1223 1 C12H17O2+ 193.1223 -0.14
  201.0906 1 C13H13O2+ 201.091 -2.27
  202.0865 1 C12H12NO2+ 202.0863 1.06
  203.0943 1 C12H13NO2+ 203.0941 1.03
  203.1066 1 C13H15O2+ 203.1067 -0.33
  204.1028 1 C12H14NO2+ 204.1019 4.63
  212.1196 1 C15H16O+ 212.1196 0.16
  214.1233 1 C14H16NO+ 214.1226 2.94
  215.1077 1 C14H15O2+ 215.1067 4.95
  216.1021 1 C13H14NO2+ 216.1019 0.81
  217.1097 1 C13H15NO2+ 217.1097 0.05
  217.1233 1 C14H17O2+ 217.1223 4.39
  218.1176 1 C13H16NO2+ 218.1176 0.3
  220.1331 1 C13H18NO2+ 220.1332 -0.34
  228.1147 1 C15H16O2+ 228.1145 1.09
  229.1464 1 C15H19NO+ 229.1461 1.37
  230.117 1 C14H16NO2+ 230.1176 -2.5
  232.1334 1 C14H18NO2+ 232.1332 1.01
  233.1287 1 C13H17N2O2+ 233.1285 0.88
  233.1536 1 C15H21O2+ 233.1536 -0.07
  243.138 1 C16H19O2+ 243.138 0.06
  244.1326 1 C15H18NO2+ 244.1332 -2.4
  245.1412 1 C15H19NO2+ 245.141 0.81
  247.1442 1 C14H19N2O2+ 247.1441 0.35
  248.1519 1 C14H20N2O2+ 248.1519 -0.12
  249.1592 1 C14H21N2O2+ 249.1598 -2.26
  260.1644 1 C16H22NO2+ 260.1645 -0.21
  264.196 1 C16H26NO2+ 264.1958 0.7
  291.2068 1 C17H27N2O2+ 291.2067 0.22
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
  57.0574 17273.7 13
  70.0652 188619.6 151
  72.0808 17574.5 14
  79.0542 14113.4 11
  80.0496 17048.9 13
  81.0701 16811.9 13
  84.0807 16276.1 13
  94.0651 30860.4 24
  95.0856 74279.9 59
  96.0808 172926.2 139
  105.0699 46082.1 37
  108.0807 16193.3 13
  110.0965 57558.5 46
  121.0646 23354.8 18
  122.0965 308848.3 248
  124.0519 59848.7 48
  126.1277 27636.6 22
  136.0519 170200.2 137
  137.0596 95272.4 76
  138.0675 165708.1 133
  139.0754 120383.4 96
  146.0726 25200.6 20
  150.0677 74643.5 60
  151.0754 1032469.6 831
  153.1387 80706.4 65
  159.0805 23944.9 19
  162.0674 14724.5 11
  163.0753 36497.5 29
  164.0831 43723.1 35
  165.091 610978.7 492
  176.0711 20403.1 16
  176.0838 12450.7 10
  177.091 840075.9 676
  178.0997 14339.5 11
  179.1066 69272.8 55
  186.0916 25432.3 20
  187.0991 75816.7 61
  190.0862 36732.7 29
  191.1067 87544.8 70
  192.1145 25938.8 20
  193.1223 45659.6 36
  201.0906 20915.4 16
  202.0865 79253.4 63
  203.0943 74072.5 59
  203.1066 22440 18
  204.1028 27445 22
  212.1196 39961.4 32
  214.1233 22741.2 18
  215.1077 12617.2 10
  216.1021 19171.8 15
  217.1097 164290.6 132
  217.1233 19526.5 15
  218.1176 315321.5 253
  220.1331 26112 21
  228.1147 32593.1 26
  229.1464 20491.4 16
  230.117 15915.7 12
  232.1334 19022.4 15
  233.1287 167604.6 135
  233.1536 156743 126
  243.138 167515.2 134
  244.1326 14340.3 11
  245.1412 142106.6 114
  247.1442 57911.7 46
  248.1519 801353.3 645
  249.1592 28728.9 23
  260.1644 1175493.5 946
  264.196 117324 94
  291.2068 1240235.3 999
