ACCESSION: MSBNK-Keio_Univ-KO003615
RECORD_TITLE: (-)-Norepinephrine; 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 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 40 V

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

PK$SPLASH: splash10-056r-9500000000-6abd3337785c1b580668
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  41.200 44554.5 57
  55.400 64356.5 83
  64.900 39604.0 51
  66.800 29703.0 38
  67.500 24752.5 32
  68.800 44554.5 57
  77.100 777228.5 999
  79.300 702971.0 904
  79.800 128713.0 165
  80.900 212871.5 274
  89.100 64356.5 83
  91.300 84158.5 108
  93.000 183168.5 235
  95.100 202970.5 261
  96.300 188119.0 242
  100.000 44554.5 57
  104.800 34653.5 45
  106.000 168317.0 216
  107.100 777228.5 999
  109.200 69307.0 89
  109.700 89109.0 115
  117.500 9901.0 13
  122.800 89109.0 115
  124.900 14851.5 19
  133.300 14851.5 19
  134.400 24752.5 32
  136.100 495050.0 636
//