ACCESSION: MSBNK-Keio_Univ-KO004032
RECORD_TITLE: Sisomicin; LC-ESI-QQ; MS2; CE:10 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 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$FOCUSED_ION: PRECURSOR_M/Z 448
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0002-0000900000-060193de09eeb53e3e1a
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  142.200 24752.5 1
  160.300 54455.5 1
  209.900 44554.5 1
  225.000 14851.5 1
  227.600 54455.5 1
  228.500 14851.5 1
  232.500 59406.0 2
  254.300 94059.5 2
  271.600 287129.0 7
  289.300 138614.0 4
  311.900 24752.5 1
  313.700 123762.5 3
  322.500 1143565.5 29
  333.800 29703.0 1
  344.700 29703.0 1
  350.600 34653.5 1
  382.700 29703.0 1
  389.000 24752.5 1
  393.600 29703.0 1
  396.200 14851.5 1
  404.300 9901.0 1
  413.800 465347.0 12
  417.300 29703.0 1
  430.700 2955448.5 76
  431.500 84158.5 2
  448.700 39004989.5 999
  547.800 19802.0 1
//