MassBank Record: KO009243

Home Search Record Index Data Privacy Imprint

Specitinomycin; LC-ESI-IT; MS3; m/z: 333/189; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: 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$EXACT_MASS: 332.15834999999998444764059968292713165283203125
CH$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$LINK: COMPTOX DTXSID9023592
CH$LINK: INCHIKEY UNFWWIHTNXNPBV-WXKVUWSESA-N
CH$LINK: KEGG C02078
CH$LINK: NIKKAJI J7.562K
CH$LINK: PUBCHEM SID:5164

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
//