MSBNK-CASMI_2016-SM859203.txt

ACCESSION: MSBNK-CASMI_2016-SM859203
RECORD_TITLE: Amitriptyline; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8592
CH$NAME: Amitriptyline
CH$NAME: 3-(5,6-dihydrodibenzo[2,1-b:2`,1`-f][7]annulen-11-ylidene)-N,N-dimethylpropan-1-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C20H23N
CH$EXACT_MASS: 277.18305
CH$SMILES: CN(C)CCC=C1c2ccccc2CCc2ccccc12
CH$IUPAC: InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3
CH$LINK: CAS 50-48-6
CH$LINK: CHEBI 2666
CH$LINK: KEGG D07448
CH$LINK: PUBCHEM CID:2160
CH$LINK: INCHIKEY KRMDCWKBEZIMAB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2075
CH$LINK: COMPTOX DTXSID7022594
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35  (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.835 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 278.19
MS$FOCUSED_ION: PRECURSOR_M/Z 278.1903
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-004i-2590000000-85fb81c2565771c07a12
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0653 C3H8N+ 1 58.0651 2.89
  65.0387 C5H5+ 1 65.0386 1.57
  70.0652 C4H8N+ 1 70.0651 1.05
  79.0543 C6H7+ 1 79.0542 0.72
  84.0808 C5H10N+ 1 84.0808 0.12
  85.0886 C5H11N+ 1 85.0886 0.07
  91.0542 C7H7+ 1 91.0542 0
  103.0542 C8H7+ 1 103.0542 -0.1
  105.0699 C8H9+ 1 105.0699 0.05
  115.0542 C9H7+ 1 115.0542 -0.13
  117.0699 C9H9+ 1 117.0699 0.02
  129.0699 C10H9+ 1 129.0699 -0.07
  141.0698 C11H9+ 1 141.0699 -0.7
  153.0699 C12H9+ 1 153.0699 0.13
  154.0778 C12H10+ 1 154.0777 0.65
  155.0855 C12H11+ 1 155.0855 -0.22
  165.0699 C13H9+ 1 165.0699 0
  178.0777 C14H10+ 1 178.0777 -0.08
  179.0855 C14H11+ 1 179.0855 0.11
  190.0777 C15H10+ 1 190.0777 -0.1
  191.0855 C15H11+ 1 191.0855 -0.16
  192.0933 C15H12+ 1 192.0934 -0.38
  193.1012 C15H13+ 1 193.1012 0.28
  203.0855 C16H11+ 1 203.0855 -0.29
  204.0934 C16H12+ 1 204.0934 0.11
  205.1012 C16H13+ 1 205.1012 0.28
  207.117 C16H15+ 1 207.1168 0.91
  216.0937 C17H12+ 1 216.0934 1.57
  217.1011 C17H13+ 1 217.1012 -0.31
  218.109 C17H14+ 1 218.109 0.21
  231.1171 C18H15+ 1 231.1168 1.09
  233.1325 C18H17+ 1 233.1325 0.15
  278.1904 C20H24N+ 1 278.1903 0.42
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  58.0653 14022798 30
  65.0387 946708.1 2
  70.0652 2252838.8 4
  79.0543 1859411.6 4
  84.0808 38520632 83
  85.0886 2641594 5
  91.0542 142794496 310
  103.0542 3279537.2 7
  105.0699 123867616 269
  115.0542 5264659 11
  117.0699 113082968 245
  129.0699 16323804 35
  141.0698 5957393 12
  153.0699 1880796 4
  154.0778 853254.3 1
  155.0855 35839200 77
  165.0699 947036.6 2
  178.0777 15124734 32
  179.0855 16970586 36
  190.0777 1621542.8 3
  191.0855 64567460 140
  192.0933 5209769 11
  193.1012 8217600 17
  203.0855 10316340 22
  204.0934 13001776 28
  205.1012 31649304 68
  207.117 3735901.8 8
  216.0937 1325483 2
  217.1011 2400927.8 5
  218.109 34982480 76
  231.1171 3840089.5 8
  233.1325 130761896 284
  278.1904 459286336 999
//