ACCESSION: MSBNK-Keio_Univ-KO003616
RECORD_TITLE: (-)-Norepinephrine; 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 N028

CH$NAME: Noradrenaline
CH$NAME: Arterenol
CH$NAME: 4-[(1R)-2-Amino-1-hydroxyethyl]-1,2-benzenediol
CH$NAME: L-Noradrenaline
CH$NAME: Norepinephrine
CH$NAME: (-)-Norepinephrine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₈H₁₁NO₃
CH$EXACT_MASS: 169.07389
CH$SMILES: NC[C@H](O)c(c1)cc(O)c(O)c1
CH$IUPAC: InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2/t8-/m0/s1
CH$LINK: CAS 51-41-2
CH$LINK: CHEBI 18357
CH$LINK: CHEMPDB LNR
CH$LINK: KEGG C00547
CH$LINK: NIKKAJI J9.223A
CH$LINK: PUBCHEM SID:3828
CH$LINK: INCHIKEY SFLSHLFXELFNJZ-QMMMGPOBSA-N
CH$LINK: COMPTOX DTXSID5023378

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$FOCUSED_ION: PRECURSOR_M/Z 170
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-004i-9100000000-ede02e0e3e74bdddc9f4
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  43.800 19802.0 26
  63.000 44554.5 58
  66.900 49505.0 64
  68.300 54455.5 71
  68.800 39604.0 52
  77.000 767327.5 999
  79.000 277228.0 361
  80.800 39604.0 52
  82.400 14851.5 19
  89.100 69307.0 90
  89.500 9901.0 13
  91.100 49505.0 64
  93.200 59406.0 77
  95.000 99010.0 129
  106.000 54455.5 71
  107.100 99010.0 129
  110.100 54455.5 71
  136.000 54455.5 71
//