ACCESSION: MSBNK-Keio_Univ-KO009244
RECORD_TITLE: Specitinomycin; LC-ESI-IT; MS3; m/z: 333/140; [M+H]+
DATE: 2011.12.05 (Created 2008.05.12)
AUTHORS: Ojima Y, Kakazu Y, Horai H, Soga T, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID S044
COMMENT: [MS2] KO009242

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$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS3
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.90/0.40

MS$FOCUSED_ION: PRECURSOR_M/Z 333/140
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-03kc-2900000000-f6f87ec31bfb08f677b0
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  71.2 1.99 21
  81.0 9.24 99
  83.1 5.15 55
  84.2 6.32 68
  93.1 6.07 65
  94.2 5.24 56
  95.0 8.17 87
  96.1 3.58 38
  97.1 7.99 85
  98.0 11.40 122
  109.0 2.33 25
  111.0 3.42 37
  112.1 93.42 999
  122.0 66.22 708
  122.9 2.58 28
  140.0 22.05 236
  141.0 43.30 463
  157.9 11.79 126
  160.4 0.99 11
//