ACCESSION: MSBNK-Keio_Univ-KO002870
RECORD_TITLE: (-)-Epinephrine; LC-ESI-QQ; MS2; CE:20 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 E043

CH$NAME: Epinephrine(2)
CH$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 20 V

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

PK$SPLASH: splash10-0uxr-2900000000-b54ca44315664cba912a
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  45.200 29703.0 15
  45.900 524753.0 258
  58.800 44554.5 22
  68.900 29703.0 15
  72.900 549505.5 270
  75.900 49505.0 24
  77.000 44554.5 22
  78.200 24752.5 12
  83.300 113861.5 56
  84.700 24752.5 12
  88.900 247525.0 122
  91.100 34653.5 17
  93.000 49505.0 24
  97.000 84158.5 41
  98.900 39604.0 19
  99.800 326733.0 160
  101.900 1801982.0 885
  102.800 14851.5 7
  104.900 1148516.0 564
  106.200 173267.5 85
  107.000 316832.0 156
  109.100 108911.0 53
  111.000 54455.5 27
  117.400 148515.0 73
  120.000 103960.5 51
  121.200 94059.5 46
  122.300 183168.5 90
  123.400 64356.5 32
  124.200 64356.5 32
  125.100 24752.5 12
  131.300 54455.5 27
  135.100 628713.5 309
  137.200 44554.5 22
  139.100 118812.0 58
  148.800 415842.0 204
  151.300 54455.5 27
  166.200 688119.5 338
  167.200 2034655.5 999
  184.300 326733.0 160
//