MassBank Record: KO009244



 Specitinomycin; LC-ESI-IT; MS3; m/z: 333/140; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO009244
RECORD_TITLE: Specitinomycin; LC-ESI-IT; MS3; m/z: 333/140; [M+H]+
DATE: 2011.12.05 (2008.05.12)
AUTHORS: Ojima YInstitute for Advanced Biosciences, Keio Univ., Kakazu YInstitute for Advanced Biosciences, Keio Univ., Horai HInstitute for Advanced Biosciences, Keio Univ., Soga TInstitute for Advanced Biosciences, Keio Univ., 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$LINK: KEGG C02078 CH$LINK: NIKKAJI J7.562K CH$LINK: PUBCHEM SID:5164 CH$LINK: INCHIKEY UNFWWIHTNXNPBV-WXKVUWSESA-N CH$LINK: COMPTOX DTXSID9023592
AC$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 0.90/0.40
MS$FOCUSED_ION: PRECURSOR_M/Z 333/140 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis
PK$SPLASH: splash10-03kc-2900000000-f6f87ec31bfb08f677b0 PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 71.2 1.99 21 81.0 9.24 99 83.1 5.15 55 84.2 6.32 68 93.1 6.07 65 94.2 5.24 56 95.0 8.17 87 96.1 3.58 38 97.1 7.99 85 98.0 11.40 122 109.0 2.33 25 111.0 3.42 37 112.1 93.42 999 122.0 66.22 708 122.9 2.58 28 140.0 22.05 236 141.0 43.30 463 157.9 11.79 126 160.4 0.99 11 //

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