MassBank Record: MSBNK-Keio_Univ-KO004172
ACCESSION: MSBNK-Keio_Univ-KO004172
RECORD_TITLE: Tolmetin; 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 T044
CH$NAME: Tolmetin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C15H15NO3
CH$EXACT_MASS: 257.10519
CH$SMILES: OC(=O)Cc(c2)n(C)c(c2)C(=O)c(c1)ccc(C)c1
CH$IUPAC: InChI=1S/C15H15NO3/c1-10-3-5-11(6-4-10)15(19)13-8-7-12(16(13)2)9-14(17)18/h3-8H,9H2,1-2H3,(H,17,18)
CH$LINK: CAS
26171-23-3
CH$LINK: KEGG
C07149
CH$LINK: NIKKAJI
J20.519B
CH$LINK: PUBCHEM
SID:9358
CH$LINK: INCHIKEY
UPSPUYADGBWSHF-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID2043951
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 258
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-014i-0910000000-7cb6eb9d5a42f35eb4bc
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
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71.000 34653.5 1
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121.300 19802.0 1
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166.300 1118813.0 8
167.800 29703.0 1
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258.400 18079226.0 127
//