ACCESSION: MSBNK-Keio_Univ-KO004056
RECORD_TITLE: Synephrine; 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 S058

CH$NAME: Synephrine
CH$NAME: (-)-Sympatol
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₉H₁₃NO₂
CH$EXACT_MASS: 167.09463
CH$SMILES: CNCC(O)c(c1)ccc(O)c1
CH$IUPAC: InChI=1S/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3/t9-/m0/s1
CH$LINK: CAS 614-35-7
CH$LINK: CHEBI 119
CH$LINK: KEGG C01869
CH$LINK: PUBCHEM SID:4983
CH$LINK: INCHIKEY YRCWQPVGYLYSOX-VIFPVBQESA-N
CH$LINK: COMPTOX DTXSID70904723

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$FOCUSED_ION: PRECURSOR_M/Z 168
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0a6r-9700000000-98692a79f46ca19f676e
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  41.800 54455.5 40
  45.100 123762.5 91
  56.200 59406.0 44
  57.100 59406.0 44
  64.900 252475.5 187
  66.900 44554.5 33
  77.100 965347.5 714
  78.000 19802.0 15
  79.100 301980.5 223
  80.100 64356.5 48
  89.000 99010.0 73
  90.100 69307.0 51
  91.000 549505.5 406
  91.800 79208.0 59
  92.400 44554.5 33
  94.100 64356.5 48
  103.400 54455.5 40
  107.200 1351486.5 999
  107.900 198020.0 146
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  116.300 64356.5 48
  117.200 49505.0 37
  117.900 103960.5 77
  119.300 24752.5 18
  120.400 79208.0 59
  130.300 74257.5 55
  132.700 19802.0 15
  134.000 188119.0 139
  135.100 54455.5 40
//