ACCESSION: MSBNK-Keio_Univ-KO002862
RECORD_TITLE: (-)-Epinephrine; LC-ESI-QQ; MS2; CE:40 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID E033

CH$NAME: Epinephrine
CH$NAME: (R)-(-)-Adrenaline
CH$NAME: (R)-(-)-Epinephrine
CH$NAME: (R)-(-)-Epirenamine
CH$NAME: (R)-(-)-Adnephrine
CH$NAME: L-Adrenaline
CH$NAME: 4-[(1R)-1-Hydroxy-2-(methylamino)ethyl]-1,2-benzenediol
CH$NAME: (-)-Epinephrine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₉H₁₃NO₃
CH$EXACT_MASS: 183.08954
CH$SMILES: CNC[C@H](O)c(c1)cc(O)c(O)c1
CH$IUPAC: InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1
CH$LINK: CAS 51-43-4
CH$LINK: CHEBI 28918
CH$LINK: KEGG C00788
CH$LINK: NIKKAJI J9.224J
CH$LINK: PUBCHEM SID:4046
CH$LINK: INCHIKEY UCTWMZQNUQWSLP-VIFPVBQESA-N
CH$LINK: COMPTOX DTXSID5022986

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V

MS$FOCUSED_ION: PRECURSOR_M/Z 184
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0adi-8900000000-618cea43e6fe3e029eb0
PK$NUM_PEAK: 70
PK$PEAK: m/z int. rel.int.
  31.900 14851.5 2
  40.900 29703.0 3
  42.200 935644.5 105
  42.700 133663.5 15
  43.700 54455.5 6
  44.800 94059.5 11
  55.100 297030.0 33
  56.300 806931.5 90
  57.200 2643567.0 296
  58.100 831684.0 93
  64.900 183168.5 21
  67.000 321782.5 36
  68.000 138614.0 16
  69.000 178218.0 20
  69.900 128713.0 14
  72.200 19802.0 2
  73.200 79208.0 9
  77.000 5732679.0 642
  78.200 698020.5 78
  79.100 5128718.0 574
  80.200 1316833.0 147
  80.900 1960398.0 220
  81.600 84158.5 9
  83.400 202970.5 23
  84.100 400990.5 45
  89.200 306931.0 34
  91.000 3435647.0 385
  91.800 188119.0 21
  93.200 485149.0 54
  94.000 673268.0 75
  95.300 871288.0 98
  95.900 103960.5 12
  97.100 99010.0 11
  102.100 351485.5 39
  103.100 1198021.0 134
  104.200 396040.0 44
  105.100 1737625.5 195
  106.000 747525.5 84
  107.000 8920801.0 999
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  118.900 351485.5 39
  120.200 2014853.5 226
  120.900 128713.0 14
  122.300 336634.0 38
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  133.200 643565.0 72
  133.900 935644.5 105
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  166.300 94059.5 11
  166.600 24752.5 3
//