ACCESSION: MSBNK-Keio_Univ-KO009243
RECORD_TITLE: Specitinomycin; LC-ESI-IT; MS3; m/z: 333/189; [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 0.90/0.55

MS$FOCUSED_ION: PRECURSOR_M/Z 333/189
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-01pc-6900000000-d177117eb39026e2cfc2
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  60.2 7.53 164
  68.1 1.99 43
  69.1 3.14 69
  71.2 0.92 20
  82.2 5.91 129
  85.1 28.48 622
  86.1 28.23 616
  87.2 4.45 97
  94.1 6.38 139
  96.2 2.07 45
  97.0 9.91 216
  98.1 4.92 107
  99.4 12.21 267
  100.1 24.38 532
  110.0 29.27 639
  112.1 16.57 362
  117.0 1.84 40
  122.0 12.72 278
  123.1 5.52 121
  134.9 2.90 63
  140.1 45.75 999
  153.1 4.54 99
  189.1 5.99 131
  190.1 3.31 72
//