ACCESSION: MSBNK-Keio_Univ-KO004052
RECORD_TITLE: Synephrine; LC-ESI-QQ; MS2; CE:10 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 10 V

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

PK$SPLASH: splash10-0udi-0900000000-dd1bd38bc8d79d3f15b7
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  50.100 841585.0 27
  64.300 103960.5 3
  67.900 272277.5 9
  75.100 34653.5 1
  75.900 44554.5 1
  78.000 128713.0 4
  82.200 470297.5 15
  86.200 460396.5 15
  89.000 272277.5 9
  91.900 34653.5 1
  95.700 14851.5 1
  99.400 14851.5 1
  102.800 722773.0 23
  103.800 64356.5 2
  107.900 49505.0 2
  109.400 237624.0 8
  117.900 29703.0 1
  119.300 326733.0 10
  121.300 19802.0 1
  131.600 44554.5 1
  132.000 202970.5 6
  133.000 282178.5 9
  134.800 59406.0 2
  136.300 990100.0 32
  150.300 31376269.0 999
  151.200 8579216.5 273
  168.300 10881199.0 346
  174.500 341584.5 11
  215.900 54455.5 2
  233.200 777228.5 25
//