ACCESSION: MSBNK-Keio_Univ-KO004036
RECORD_TITLE: Sisomicin; LC-ESI-QQ; MS2; CE:50 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 50 V

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

PK$SPLASH: splash10-0nmi-3900000000-df6cc4b9d9d4d7f88835
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
  58.100 54455.5 31
  64.900 19802.0 11
  68.200 133663.5 75
  71.100 148515.0 84
  72.100 485149.0 273
  74.000 84158.5 47
  80.300 74257.5 42
  81.400 74257.5 42
  82.300 405941.0 229
  82.900 178218.0 100
  84.200 826733.5 466
  85.000 34653.5 20
  86.200 519802.5 293
  88.200 84158.5 47
  92.100 69307.0 39
  94.000 49505.0 28
  96.100 138614.0 78
  96.500 59406.0 33
  98.100 79208.0 45
  99.000 217822.0 123
  100.200 905941.5 511
  102.200 405941.0 229
  109.300 1693071.0 954
  110.100 480198.5 271
  112.300 1772279.0 999
  113.400 113861.5 64
  114.000 460396.5 260
  118.400 831684.0 469
  120.100 49505.0 28
  121.000 54455.5 31
  123.000 64356.5 36
  124.100 84158.5 47
  127.200 222772.5 126
  133.200 89109.0 50
  134.200 34653.5 20
  135.000 19802.0 11
  137.200 29703.0 17
  142.300 524753.0 296
  145.200 188119.0 106
  149.400 34653.5 20
  151.200 118812.0 67
  157.000 59406.0 33
  160.400 400990.5 226
  163.300 777228.5 438
  164.100 34653.5 20
  173.300 688119.5 388
  175.300 153465.5 87
  183.400 14851.5 8
  185.500 19802.0 11
  187.200 64356.5 36
  192.900 19802.0 11
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  201.200 89109.0 50
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  208.500 9901.0 6
  215.400 64356.5 36
  226.200 113861.5 64
  236.400 39604.0 22
  254.400 599010.5 338
  268.400 19802.0 11
  271.600 44554.5 25
  278.600 44554.5 25
//