ACCESSION: MSBNK-Keio_Univ-KO004037
RECORD_TITLE: Sisomicin; LC-ESI-QQ; MS2; CE:10 V; [M+2H]++
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 S047

CH$NAME: Sisomicin
CH$NAME: Antibiotic 6640
CH$NAME: Dehydrogentamicin Cla
CH$NAME: Rickamicin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₉H₃₇N₅O₇
CH$EXACT_MASS: 447.26930
CH$SMILES: NCC(=C3)O[C@@H]([C@H](N)C3)O[C@H]([C@@H](N)1)[C@H](O)[C@@H](O[C@@H](O2)[C@H](O)[C@@H](NC)[C@](C)(O)C2)[C@H](N)C1
CH$IUPAC: InChI=1S/C19H37N5O7/c1-19(27)7-28-18(13(26)16(19)24-2)31-15-11(23)5-10(22)14(12(15)25)30-17-9(21)4-3-8(6-20)29-17/h3,9-18,24-27H,4-7,20-23H2,1-2H3/t9-,10+,11-,12+,13-,14-,15+,16-,17-,18-,19+/m1/s1
CH$LINK: CAS 32385-11-8
CH$LINK: CHEBI 9169
CH$LINK: KEGG C00494
CH$LINK: NIKKAJI J342.544D
CH$LINK: PUBCHEM SID:3777
CH$LINK: INCHIKEY URWAJWIAIPFPJE-YFMIWBNJSA-N

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$FOCUSED_ION: PRECURSOR_M/Z 224.5
MS$FOCUSED_ION: PRECURSOR_TYPE [M+2H]++

PK$SPLASH: splash10-00di-0591000000-0785a7498e5373b2d8a0
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
  55.900 24752.5 1
  69.200 49505.0 1
  71.300 39604.0 1
  72.000 79208.0 1
  73.800 19802.0 1
  79.900 118812.0 1
  80.200 113861.5 1
  81.300 59406.0 1
  82.100 257426.0 3
  82.900 34653.5 1
  84.400 212871.5 2
  86.100 529703.5 5
  96.800 34653.5 1
  98.200 79208.0 1
  99.000 94059.5 1
  99.800 99010.0 1
  101.800 49505.0 1
  105.000 168317.0 2
  108.300 24752.5 1
  109.500 257426.0 3
  110.400 1811883.0 19
  112.300 3980202.0 41
  114.000 757426.5 8
  118.100 3450498.5 36
  120.900 14851.5 1
  124.000 89109.0 1
  127.100 54356490.0 563
  128.300 232673.5 2
  142.200 3544558.0 37
  144.900 39604.0 1
  150.900 54455.5 1
  160.200 20202990.5 209
  161.900 24752.5 1
  163.200 7504958.0 78
  165.200 54455.5 1
  173.100 29703.0 1
  175.500 39604.0 1
  186.900 84158.5 1
  193.400 14851.5 1
  198.700 34653.5 1
  205.100 3816835.5 40
  206.700 39604.0 1
  207.300 1920794.0 20
  207.900 173267.5 2
  215.700 26490125.5 274
  224.900 96420888.5 999
  225.400 1178219.0 12
  254.400 851486.0 9
  271.700 9103969.5 94
  272.800 94059.5 1
  273.400 54455.5 1
  289.500 8242582.5 85
  290.200 99010.0 1
  295.500 94059.5 1
  304.400 49505.0 1
  313.300 94059.5 1
  322.700 19574277.0 203
  323.800 153465.5 2
  331.600 247525.0 3
  346.400 212871.5 2
//