ACCESSION: MSBNK-Keio_Univ-KO004028
RECORD_TITLE: Specitinomycin; LC-ESI-QQ; MS2; CE:20 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 20 V

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

PK$SPLASH: splash10-001i-0109000000-579b95f7f98de34557b5
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  94.500 9901.0 1
  100.000 29703.0 3
  110.200 14851.5 2
  114.900 29703.0 3
  116.100 69307.0 8
  117.100 39604.0 5
  131.800 84158.5 10
  133.200 64356.5 7
  140.000 34653.5 4
  150.400 24752.5 3
  152.900 54455.5 6
  157.900 54455.5 6
  170.800 9901.0 1
  175.100 44554.5 5
  176.100 183168.5 21
  180.400 14851.5 2
  185.300 118812.0 14
  185.900 123762.5 14
  189.400 113861.5 13
  197.600 39604.0 5
  203.600 39604.0 5
  241.300 44554.5 5
  242.200 188119.0 21
  260.300 64356.5 7
  304.300 24752.5 3
  316.700 94059.5 11
  333.700 8757434.5 999
//