ACCESSION: MSBNK-Keio_Univ-KO002863
RECORD_TITLE: (-)-Epinephrine; LC-ESI-QQ; MS2; CE:50 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 50 V

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

PK$SPLASH: splash10-004i-9300000000-77667b55ec8b2d2f01a9
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  42.200 658416.5 81
  44.100 89109.0 11
  51.100 173267.5 21
  55.300 277228.0 34
  56.200 722773.0 89
  57.400 757426.5 93
  63.200 74257.5 9
  64.000 69307.0 8
  65.000 504951.0 62
  67.300 311881.5 38
  68.200 118812.0 15
  69.200 79208.0 10
  74.900 24752.5 3
  77.100 8158424.0 999
  78.200 1014852.5 124
  79.100 2237626.0 274
  80.000 851486.0 104
  80.900 970298.0 119
  84.100 54455.5 7
  88.200 14851.5 2
  89.000 297030.0 36
  90.000 54455.5 7
  91.000 1301981.5 159
  91.900 188119.0 23
  93.100 153465.5 19
  94.200 386139.0 47
  95.100 653466.0 80
  96.300 24752.5 3
  102.900 222772.5 27
  104.100 737624.5 90
  105.300 831684.0 102
  106.200 277228.0 34
  107.000 1198021.0 147
  107.900 89109.0 11
  109.200 108911.0 13
  110.400 331683.5 41
  118.200 163366.5 20
  119.500 59406.0 7
  119.900 163366.5 20
  122.100 54455.5 7
  123.200 2004952.5 246
  123.800 74257.5 9
  131.100 44554.5 5
  133.100 108911.0 13
  134.200 212871.5 26
  136.000 99010.0 12
  146.000 59406.0 7
  146.600 19802.0 2
  148.200 59406.0 7
  149.100 39604.0 5
  149.900 99010.0 12
  150.900 89109.0 11
//