MassBank Record: MSBNK-Keio_Univ-KO004216
ACCESSION: MSBNK-Keio_Univ-KO004216
RECORD_TITLE: Timolol; 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 T098
CH$NAME: Timolol
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C13H24N4O3S
CH$EXACT_MASS: 316.15691
CH$SMILES: OC(CNC(C)(C)C)COc(n2)c(ns2)N(C1)CCOC1
CH$IUPAC: InChI=1S/C13H24N4O3S/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17/h10,14,18H,4-9H2,1-3H3/t10-/m0/s1
CH$LINK: KEGG
C07683
CH$LINK: PUBCHEM
SID:9885
CH$LINK: INCHIKEY
BLJRIMJGRPQVNF-JTQLQIEISA-N
CH$LINK: COMPTOX
DTXSID4023674
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 317
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-014i-0009000000-d71d621ed511e13fd0fc
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
74.000 94059.5 1
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101.800 24752.5 1
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120.900 29703.0 1
129.900 272277.5 1
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241.100 415842.0 1
243.300 158416.0 1
244.300 2262378.5 2
252.900 24752.5 1
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261.200 17415859.0 12
273.400 44554.5 1
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317.500 1412620224.5 999
318.500 89109.0 1
487.800 39604.0 1
533.300 29703.0 1
//