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MassBank Record: MSBNK-Keio_Univ-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)

ACCESSION: MSBNK-Keio_Univ-KO004030
RECORD_TITLE: Specitinomycin; LC-ESI-QQ; MS2; CE:40 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, 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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