MassBank Record: KO004029



 Specitinomycin; LC-ESI-QQ; MS2; CE:30 V; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO004029
RECORD_TITLE: Specitinomycin; LC-ESI-QQ; MS2; CE:30 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 30 V
MS$FOCUSED_ION: PRECURSOR_M/Z 333 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-001i-1905000000-2a7f6f7210597e02ca8b PK$NUM_PEAK: 54 PK$PEAK: m/z int. rel.int. 70.300 24752.5 15 72.100 34653.5 20 83.800 14851.5 9 86.000 59406.0 35 88.000 54455.5 32 93.900 64356.5 38 95.900 49505.0 29 97.800 198020.0 117 98.300 118812.0 70 100.300 311881.5 184 102.900 34653.5 20 108.100 29703.0 18 109.100 99010.0 58 110.100 44554.5 26 112.400 168317.0 99 114.300 89109.0 53 116.400 336634.0 199 122.400 207921.0 123 124.200 54455.5 32 125.100 19802.0 12 126.900 29703.0 18 129.300 44554.5 26 131.800 84158.5 50 133.900 49505.0 29 134.300 59406.0 35 135.200 34653.5 20 138.900 59406.0 35 140.200 405941.0 240 142.000 84158.5 50 148.800 19802.0 12 152.700 54455.5 32 155.300 29703.0 18 156.400 44554.5 26 158.100 237624.0 140 162.800 24752.5 15 170.900 39604.0 23 181.800 39604.0 23 185.400 64356.5 38 186.200 79208.0 47 187.200 44554.5 26 189.300 267327.0 158 199.300 64356.5 38 213.600 14851.5 9 217.000 9901.0 6 223.200 14851.5 9 227.200 19802.0 12 227.900 59406.0 35 242.100 44554.5 26 258.400 39604.0 23 284.400 24752.5 15 286.200 19802.0 12 289.600 39604.0 23 302.800 133663.5 79 333.700 1693071.0 999 //

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