MassBank Record: KO009243

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Specitinomycin; LC-ESI-IT; MS3; m/z: 333/189; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KO009243
RECORD_TITLE: Specitinomycin; LC-ESI-IT; MS3; m/z: 333/189; [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 S044
COMMENT: [MS2] KO009242

CH$NAME: Specitinomycin
CH$NAME: Spectinomycin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C14H24N2O7
CH$EXACT_MASS: 332.15835
CH$SMILES: CNC(C(O)3)C(O)C([H])(O1)C([H])(C(NC)3)OC(O)(C(=O)2)C([H])(OC(C)C2)1
CH$IUPAC: InChI=1S/C14H24N2O7/c1-5-4-6(17)14(20)13(21-5)22-12-10(19)7(15-2)9(18)8(16-3)11(12)23-14/h5,7-13,15-16,18-20H,4H2,1-3H3/t5-,7-,8+,9+,10+,11-,12-,13+,14+/m1/s1
CH$LINK: CAS 1695-77-8
CH$LINK: COMPTOX DTXSID9023592
CH$LINK: INCHIKEY UNFWWIHTNXNPBV-WXKVUWSESA-N
CH$LINK: KEGG C02078
CH$LINK: NIKKAJI J7.562K
CH$LINK: PUBCHEM SID:5164

AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE: MS3
AC$MASS_SPECTROMETRY: ION_MODE: POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.90/0.55

MS$FOCUSED_ION: PRECURSOR_M/Z 333/189
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-01pc-6900000000-d177117eb39026e2cfc2
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  60.2 7.53000020980835 164.0
  68.1 1.9900000095367432 43.0
  69.1 3.140000104904175 69.0
  71.2 0.9200000166893005 20.0
  82.2 5.909999847412109 129.0
  85.1 28.479999542236328 622.0
  86.1 28.229999542236328 616.0
  87.2 4.449999809265137 97.0
  94.1 6.380000114440918 139.0
  96.2 2.069999933242798 45.0
  97.0 9.90999984741211 216.0
  98.1 4.920000076293945 107.0
  99.4 12.210000038146973 267.0
  100.1 24.3799991607666 532.0
  110.0 29.270000457763672 639.0
  112.1 16.56999969482422 362.0
  117.0 1.840000033378601 40.0
  122.0 12.720000267028809 278.0
  123.1 5.519999980926514 121.0
  134.9 2.9000000953674316 63.0
  140.1 45.75 999.0
  153.1 4.539999961853027 99.0
  189.1 5.989999771118164 131.0
  190.1 3.309999942779541 72.0
//