MassBank Record: AU153206



 Doxepine; LC-ESI-QTOF; MS2; CE: RAMP 20.9-31.4 eV; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AU153206
RECORD_TITLE: Doxepine; LC-ESI-QTOF; MS2; CE: RAMP 20.9-31.4 eV; R=35000; [M+H]+
DATE: 2016.02.29
AUTHORS: , Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1532

CH$NAME: Doxepine CH$NAME: doxepin CH$NAME: (3Z)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethylpropan-1-amine CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C19H21NO CH$EXACT_MASS: 279.1623143 CH$SMILES: CN(C)CC/C=C\1/c2ccccc2COc3c1cccc3 CH$IUPAC: InChI=1S/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11- CH$LINK: CAS 1668-19-5 CH$LINK: CHEBI 4710 CH$LINK: PUBCHEM CID:667468 CH$LINK: INCHIKEY ODQWQRRAPPTVAG-BOPFTXTBSA-N CH$LINK: CHEMSPIDER 580850
AC$INSTRUMENT: Bruker maXis Impact AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY RAMP 20.9-31.4 eV AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min AC$CHROMATOGRAPHY: RETENTION_TIME 7.134 min AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 280.1699 MS$FOCUSED_ION: PRECURSOR_M/Z 280.1696 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1 MS$DATA_PROCESSING: WHOLE RMassBank 1.99.10
PK$SPLASH: splash10-053r-3890000000-67a52c632bae37e353c8 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 55.0172 C3H3O+ 1 55.0178 -11.43 58.0642 C3H8N+ 1 58.0651 -16.49 70.0639 C4H8N+ 1 70.0651 -17.13 71.0713 C4H9N+ 1 71.073 -22.64 72.0797 C4H10N+ 1 72.0808 -14.71 79.0531 C6H7+ 1 79.0542 -13.85 84.0799 C5H10N+ 1 84.0808 -9.99 85.0872 C5H11N+ 1 85.0886 -16.95 91.0537 C7H7+ 1 91.0542 -5.69 92.0566 C6[13]CH7+ 1 92.0581 -16.25 95.0484 C6H7O+ 1 95.0491 -7.87 105.0704 C8H9+ 1 105.0699 5.4 107.05 C7H7O+ 1 107.0491 8.34 108.0528 C6[13]CH7O+ 1 108.053 -1.98 115.0542 C9H7+ 1 115.0542 0.15 116.0573 C8[13]CH7+ 1 116.0581 -7.2 117.0699 C9H9+ 1 117.0699 0.04 118.0731 C8[13]CH9+ 1 118.0738 -6.12 119.0489 C8H7O+ 1 119.0491 -1.73 128.0611 C10H8+ 1 128.0621 -7.06 129.0694 C10H9+ 1 129.0699 -3.79 130.0725 C9[13]CH9+ 1 130.0738 -9.9 131.0491 C9H7O+ 1 131.0491 -0.02 141.0693 C11H9+ 1 141.0699 -3.92 142.0765 C11H10+ 1 142.0777 -8.71 143.0834 C11H11+ 1 143.0855 -14.67 157.0638 C11H9O+ 1 157.0648 -6.32 165.0691 C13H9+ 1 165.0699 -4.57 166.0763 C13H10+ 1 166.0777 -8.39 167.0847 C13H11+ 1 167.0855 -4.88 168.0877 C12[13]CH11+ 1 168.0894 -10.35 173.1186 C12H15N+ 1 173.1199 -7.71 178.0767 C14H10+ 1 178.0777 -5.8 179.0846 C14H11+ 1 179.0855 -4.94 180.0882 C13[13]CH11+ 1 180.0894 -6.85 181.1 C14H13+ 1 181.1012 -6.38 186.1269 C13H16N+ 1 186.1277 -4.37 191.0845 C15H11+ 1 191.0855 -5.3 192.0927 C15H12+ 1 192.0934 -3.39 193.0996 C15H13+ 1 193.1012 -8 194.0723 C14H10O+ 1 194.0726 -1.42 195.0794 C14H11O+ 1 195.0804 -5.18 196.0831 C13[13]CH11O+ 1 196.0843 -6.29 202.0774 C16H10+ 1 202.0777 -1.61 203.0815 C15[13]CH10+ 1 203.0816 -0.65 207.0802 C15H11O+ 1 207.0804 -1.1 207.1165 C16H15+ 1 207.1168 -1.81 208.0835 C14[13]CH11O+ 1 208.0843 -3.96 208.1193 C15[13]CH15+ 1 208.1207 -6.81 209.0957 C15H13O+ 1 209.0961 -1.99 215.0851 C17H11+ 1 215.0855 -2.18 216.0916 C17H12+ 1 216.0934 -8.18 217.1007 C17H13+ 1 217.1012 -2.36 218.1046 C16[13]CH13+ 1 218.1051 -2.17 219.0797 C16H11O+ 1 219.0804 -3.26 220.0878 C16H12O+ 1 220.0883 -2.27 221.0916 C15[13]CH12O+ 1 221.0922 -2.72 233.0961 C17H13O+ 1 233.0961 -0.16 234.1016 C17H14O+ 1 234.1039 -9.72 235.1116 C17H15O+ 1 235.1117 -0.51 236.1146 C16[13]CH15O+ 1 236.1156 -4.58 280.1697 C19H22NO+ 1 280.1696 0.31 281.173 C18[13]CH22NO+ 1 281.1735 -1.66 282.176 C17[13]C2H22NO+ 1 282.1768 -2.93 PK$NUM_PEAK: 64 PK$PEAK: m/z int. rel.int. 55.0172 3276 5 58.0642 149504 266 70.0639 20176 35 71.0713 3296 5 72.0797 8060 14 79.0531 26516 47 84.0799 141216 251 85.0872 17932 31 91.0537 105456 187 92.0566 7356 13 95.0484 6816 12 105.0704 3600 6 107.05 554068 987 108.0528 28104 50 115.0542 41448 73 116.0573 4764 8 117.0699 74628 132 118.0731 5672 10 119.0489 6900 12 128.0611 6008 10 129.0694 38912 69 130.0725 3984 7 131.0491 14636 26 141.0693 63904 113 142.0765 26008 46 143.0834 5296 9 157.0638 5212 9 165.0691 12156 21 166.0763 11308 20 167.0847 19968 35 168.0877 2808 5 173.1186 5556 9 178.0767 16668 29 179.0846 28360 50 180.0882 4052 7 181.1 9292 16 186.1269 3980 7 191.0845 9664 17 192.0927 21724 38 193.0996 6860 12 194.0723 37312 66 195.0794 33512 59 196.0831 4620 8 202.0774 43400 77 203.0815 8300 14 207.0802 39612 70 207.1165 34560 61 208.0835 6164 10 208.1193 4664 8 209.0957 19540 34 215.0851 5720 10 216.0916 4084 7 217.1007 45204 80 218.1046 6440 11 219.0797 7836 13 220.0878 78596 140 221.0916 10892 19 233.0961 4108 7 234.1016 2828 5 235.1116 183612 327 236.1146 30912 55 280.1697 560796 999 281.173 105516 187 282.176 8740 15 //

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