ACCESSION: MSBNK-Keio_Univ-KO004033
RECORD_TITLE: Sisomicin; LC-ESI-QQ; MS2; CE:20 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 20 V

MS$FOCUSED_ION: PRECURSOR_M/Z 448
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0230-0274900000-3f1be89196073a2aef6c
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  109.100 94059.5 18
  112.200 138614.0 27
  113.900 9901.0 2
  117.900 297030.0 58
  120.200 89109.0 17
  127.300 331683.5 65
  142.000 168317.0 33
  151.400 44554.5 9
  160.200 1955447.5 381
  163.200 930694.0 181
  169.100 34653.5 7
  205.400 475248.0 93
  228.300 49505.0 10
  235.700 49505.0 10
  254.200 2495052.0 486
  268.500 103960.5 20
  271.500 4732678.0 922
  272.500 440594.5 86
  273.400 19802.0 4
  278.500 89109.0 17
  289.500 1158417.0 226
  295.500 356436.0 69
  296.400 430693.5 84
  313.600 1594061.0 311
  314.700 59406.0 12
  322.700 4910896.0 957
  331.700 504951.0 98
  346.300 34653.5 7
  377.700 14851.5 3
  413.700 3178221.0 619
  414.400 19802.0 4
  430.600 5128718.0 999
  431.700 128713.0 25
  432.000 29703.0 6
  448.800 4371291.5 851
  546.100 29703.0 6
//