ACCESSION: MSBNK-Keio_Univ-KO004041
RECORD_TITLE: Sisomicin; LC-ESI-QQ; MS2; CE:50 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 50 V

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

PK$SPLASH: splash10-001i-9100000000-f588e80a7fdccf35f2e1
PK$NUM_PEAK: 72
PK$PEAK: m/z int. rel.int.
  41.200 138614.0 31
  42.300 341584.5 76
  43.200 282178.5 63
  44.000 628713.5 140
  53.300 193069.5 43
  54.300 39604.0 9
  55.300 648515.5 145
  56.300 990100.0 221
  57.300 678218.5 151
  58.300 1500001.5 334
  59.100 89109.0 20
  60.100 341584.5 76
  65.100 1430694.5 319
  66.600 69307.0 15
  67.000 1138615.0 254
  68.100 2995052.5 668
  69.200 574258.0 128
  70.100 1410892.5 315
  71.100 1381189.5 308
  72.200 2693072.0 601
  73.200 440594.5 98
  73.900 138614.0 31
  77.000 54455.5 12
  78.000 39604.0 9
  79.000 173267.5 39
  80.200 4480202.5 999
  81.200 1163367.5 259
  82.200 3698023.5 825
  83.300 594060.0 132
  84.200 3044557.5 679
  85.100 217822.0 49
  86.200 1262377.5 281
  87.300 178218.0 40
  88.100 138614.0 31
  92.100 2262378.5 504
  93.100 306931.0 68
  94.300 292079.5 65
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  96.100 247525.0 55
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  108.200 193069.5 43
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  173.200 227723.0 51
//