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MassBank Record: MSBNK-Eawag-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)

ACCESSION: MSBNK-Eawag-EA263704
RECORD_TITLE: D617; LC-ESI-ITFT; MS2; CE: 45%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, 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
CH$LINK: COMPTOX DTXSID40891459

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
//

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