ACCESSION: MSBNK-Keio_Univ-KO004027
RECORD_TITLE: Specitinomycin; LC-ESI-QQ; MS2; CE:10 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 10 V

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

PK$SPLASH: splash10-001i-0009000000-b9eac7fc0b26b25322e5
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  101.200 24752.5 2
  103.000 54455.5 4
  115.700 24752.5 2
  131.900 173267.5 11
  133.000 351485.5 23
  153.100 39604.0 3
  176.000 227723.0 15
  193.300 138614.0 9
  201.200 19802.0 1
  233.300 34653.5 2
  234.100 49505.0 3
  243.100 69307.0 4
  256.400 29703.0 2
  260.100 29703.0 2
  297.200 24752.5 2
  299.100 14851.5 1
  315.600 39604.0 3
  316.400 757426.5 49
  333.600 15480213.5 999
//