ACCESSION: MSBNK-Keio_Univ-KO003613
RECORD_TITLE: (-)-Norepinephrine; 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 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 20 V

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

PK$SPLASH: splash10-0udi-1900000000-6931e73a397f3917ad96
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  59.200 24752.5 9
  69.000 59406.0 23
  69.400 9901.0 4
  70.900 34653.5 13
  72.700 34653.5 13
  79.100 59406.0 23
  83.000 163366.5 62
  91.000 34653.5 13
  92.300 34653.5 13
  93.000 153465.5 58
  95.100 148515.0 56
  96.000 183168.5 69
  97.100 242574.5 92
  106.100 297030.0 113
  107.200 1361387.5 516
  109.300 425743.0 161
  109.900 29703.0 11
  111.200 74257.5 28
  116.600 29703.0 11
  120.500 69307.0 26
  125.100 64356.5 24
  126.000 79208.0 30
  134.200 306931.0 116
  135.100 2004952.5 761
  135.700 405941.0 154
  152.300 2361388.5 896
  153.100 2633666.0 999
  170.100 455446.0 173
//