ACCESSION: MSBNK-Keio_Univ-KO004031
RECORD_TITLE: Specitinomycin; LC-ESI-QQ; MS2; CE:50 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 50 V

MS$FOCUSED_ION: PRECURSOR_M/Z 333
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00dj-9200000000-8e0fffdf1e10bf82d5f6
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  41.300 19802.0 89
  44.000 49505.0 222
  68.400 29703.0 133
  70.100 113861.5 511
  72.000 188119.0 844
  72.900 64356.5 289
  73.800 163366.5 733
  81.300 64356.5 289
  82.300 59406.0 266
  84.200 54455.5 244
  85.100 69307.0 311
  86.200 64356.5 289
  88.100 29703.0 133
  93.800 39604.0 178
  94.300 123762.5 555
  95.400 39604.0 178
  97.900 222772.5 999
  99.200 113861.5 511
  100.000 74257.5 333
  109.900 39604.0 178
  112.300 128713.0 577
  116.000 59406.0 266
  119.300 9901.0 44
  122.100 79208.0 355
  126.400 19802.0 89
  133.500 19802.0 89
  157.600 9901.0 44
//