ACCESSION: MSBNK-Keio_Univ-KO009306
RECORD_TITLE: Timolol; LC-ESI-IT; MS4; m/z: 317/261/188; [M+H]+
DATE: 2011.12.05 (Created 2008.05.12)
AUTHORS: Ojima Y, Kakazu Y, Horai H, Soga T, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID T098
COMMENT: [MS3] KO009304

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$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS4
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.80/0.70/0.55

MS$FOCUSED_ION: PRECURSOR_M/Z 317/261/188
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-0006-0900000000-a7420bb1701ddd4f1f37
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  70.2 12.60 27
  74.1 28.99 63
  88.0 3.00 6
  99.0 1.50 3
  107.9 1.70 4
  113.0 8.27 18
  114.1 8.79 19
  126.6 10.69 23
  127.8 12.00 26
  132.1 8.20 18
  139.0 2.40 5
  144.0 462.29 999
  145.1 1.40 3
  170.0 36.27 78
  188.1 15.39 33
  189.1 87.42 189
  243.2 1.00 2
//