ACCESSION: MSBNK-Keio_Univ-KO003614
RECORD_TITLE: (-)-Norepinephrine; LC-ESI-QQ; MS2; CE:30 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 30 V

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

PK$SPLASH: splash10-0a4i-3900000000-918c4cbdffc5e02eafd5
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  43.900 64356.5 20
  54.800 39604.0 12
  64.700 44554.5 14
  68.700 54455.5 17
  70.500 19802.0 6
  77.000 222772.5 70
  78.900 633664.0 198
  80.000 44554.5 14
  80.900 99010.0 31
  81.300 74257.5 23
  83.300 163366.5 51
  89.200 54455.5 17
  90.900 108911.0 34
  92.100 34653.5 11
  93.000 376238.0 118
  95.000 207921.0 65
  96.200 420792.5 132
  97.300 242574.5 76
  99.800 44554.5 14
  105.800 544555.0 170
  106.900 3193072.5 999
  109.300 400990.5 125
  110.300 84158.5 26
  111.300 49505.0 15
  116.300 34653.5 11
  116.800 59406.0 19
  123.000 49505.0 15
  124.900 34653.5 11
  134.200 529703.5 166
  135.100 445545.0 139
  136.100 1158417.0 362
  152.200 113861.5 36
  153.000 292079.5 91
//