MassBank Record: KO009244

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Specitinomycin; LC-ESI-IT; MS3; m/z: 333/140; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: KO009244
RECORD_TITLE: Specitinomycin; LC-ESI-IT; MS3; m/z: 333/140; [M+H]+
DATE: 2011.12.05 (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$LINK: KEGG C02078 CH$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 //