MassBank Record: KO004030



 Specitinomycin; LC-ESI-QQ; MS2; CE:40 V; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO004030
RECORD_TITLE: Specitinomycin; LC-ESI-QQ; MS2; CE:40 V; [M+H]+
DATE: 2016.01.19 (2007.07.07, 2011.05.10)
AUTHORS: Kakazu YInstitute for Advanced Biosciences, Keio Univ., Horai HInstitute for Advanced Biosciences, Keio Univ., Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID S044

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: 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 40 V
MS$FOCUSED_ION: PRECURSOR_M/Z 333 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0005-8900000000-cbcc3a787f8ddb194a17 PK$NUM_PEAK: 48 PK$PEAK: m/z int. rel.int. 68.800 108911.0 185 70.000 89109.0 151 72.100 188119.0 319 72.800 69307.0 118 74.100 103960.5 176 81.100 49505.0 84 82.000 74257.5 126 84.200 49505.0 84 85.200 133663.5 227 86.000 123762.5 210 87.900 84158.5 143 94.200 168317.0 285 95.100 29703.0 50 96.300 59406.0 101 96.500 14851.5 25 98.000 589109.5 999 99.000 267327.0 453 100.300 227723.0 386 101.900 34653.5 59 107.300 19802.0 34 109.300 123762.5 210 110.000 74257.5 126 112.100 366337.0 621 114.100 103960.5 176 115.900 207921.0 353 121.300 59406.0 101 122.200 193069.5 327 123.000 39604.0 67 128.300 69307.0 118 130.000 39604.0 67 134.000 39604.0 67 134.700 39604.0 67 138.100 39604.0 67 139.000 34653.5 59 140.400 267327.0 453 142.200 44554.5 76 152.200 14851.5 25 153.200 29703.0 50 158.300 99010.0 168 162.500 29703.0 50 171.800 39604.0 67 189.100 69307.0 118 207.500 69307.0 118 238.000 34653.5 59 257.800 9901.0 17 262.900 14851.5 25 286.600 19802.0 34 333.500 34653.5 59 //

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