ACCESSION: MSBNK-Keio_Univ-KO004055
RECORD_TITLE: Synephrine; 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 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 40 V

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

PK$SPLASH: splash10-0a4l-6900000000-2a69c10ae2537d6d8bfa
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
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  45.200 460396.5 151
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//