ACCESSION: EA263714
RECORD_TITLE: D617; LC-ESI-ITFT; MS2; 35%; R=30000; [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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
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$ANNOTATION: m/z num {formula mass error(ppm)}
  96.0808 1 C6H10N+ 96.0808 0.67
  110.0965 1 C7H12N+ 110.0964 0.95
  122.0965 1 C8H12N+ 122.0964 0.44
  126.1278 1 C8H16N+ 126.1277 0.75
  136.0519 1 C8H8O2+ 136.0519 -0.01
  137.0598 1 C8H9O2+ 137.0597 0.76
  139.0755 1 C8H11O2+ 139.0754 1.04
  151.0754 1 C9H11O2+ 151.0754 0.56
  153.1387 1 C9H17N2+ 153.1386 0.62
  163.0754 1 C10H11O2+ 163.0754 0.21
  165.0911 1 C10H13O2+ 165.091 0.45
  175.0754 1 C11H11O2+ 175.0754 0.42
  176.0707 1 C10H10NO2+ 176.0706 0.48
  177.0911 1 C11H13O2+ 177.091 0.36
  179.1069 1 C11H15O2+ 179.1067 1.31
  190.0863 1 C11H12NO2+ 190.0863 0.13
  201.091 1 C13H13O2+ 201.091 0.22
  203.1065 1 C13H15O2+ 203.1067 -0.92
  204.1019 1 C12H14NO2+ 204.1019 0.22
  212.12 1 C15H16O+ 212.1196 2.04
  215.1068 1 C14H15O2+ 215.1067 0.44
  217.1096 1 C13H15NO2+ 217.1097 -0.37
  217.1226 1 C14H17O2+ 217.1223 1.58
  218.1177 1 C13H16NO2+ 218.1176 0.66
  219.1381 1 C14H19O2+ 219.138 0.52
  220.1333 1 C13H18NO2+ 220.1332 0.57
  228.1145 1 C15H16O2+ 228.1145 0.13
  229.1455 1 C15H19NO+ 229.1461 -2.69
  231.1382 1 C15H19O2+ 231.138 0.92
  232.1333 1 C14H18NO2+ 232.1332 0.58
  233.1284 1 C13H17N2O2+ 233.1285 -0.36
  233.1537 1 C15H21O2+ 233.1536 0.4
  243.1381 1 C16H19O2+ 243.138 0.71
  245.1411 1 C15H19NO2+ 245.141 0.08
  247.1442 1 C14H19N2O2+ 247.1441 0.31
  248.1522 1 C14H20N2O2+ 248.1519 1.13
  249.1597 1 C14H21N2O2+ 249.1598 -0.06
  260.1648 1 C16H22NO2+ 260.1645 1.09
  264.1958 1 C16H26NO2+ 264.1958 -0.17
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  96.0808 10313.9 2
  110.0965 12349.2 3
  122.0965 63682.1 16
  126.1278 11215.2 2
  136.0519 16444.9 4
  137.0598 10534.4 2
  139.0755 17817.6 4
  151.0754 131366.2 34
  153.1387 25476.1 6
  163.0754 20260.5 5
  165.0911 36557.3 9
  175.0754 25188.6 6
  176.0707 23277.2 6
  177.0911 193699.9 50
  179.1069 5838.5 1
  190.0863 9346.9 2
  201.091 8259.3 2
  203.1065 6548.7 1
  204.1019 4841.8 1
  212.12 9767.5 2
  215.1068 8463.5 2
  217.1096 16364.3 4
  217.1226 14272.9 3
  218.1177 67874 17
  219.1381 11323.7 2
  220.1333 8840.6 2
  228.1145 12707 3
  229.1455 7636.7 2
  231.1382 11142.8 2
  232.1333 30225.1 7
  233.1284 43944.7 11
  233.1537 127549.2 33
  243.1381 186862.4 49
  245.1411 38444.5 10
  247.1442 72318.3 18
  248.1522 3805064 999
  249.1597 107126.3 28
  260.1648 3411692.9 895
  264.1958 84554.8 22
