ACCESSION: MSBNK-Keio_Univ-KO009245
RECORD_TITLE: Sisomicin; LC-ESI-IT; MS2; m/z: 448; [M+H]+
DATE: 2011.05.10 (Created 2008.05.12)
AUTHORS: Ojima Y, Kakazu Y, Horai H, Soga T, 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$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.50

MS$FOCUSED_ION: PRECURSOR_M/Z 448
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-00di-0109600000-acd2c9f9fca4c7cfba95
PK$ANNOTATION: m/z struct. num formula mass
  322.2 1 1 C13H28N3O6 322.19781
  413.2 0 1 C19H33N4O6 413.24001
  430.2 0 1 C19H36N5O6 430.26656
PK$NUM_PEAK: 86
PK$PEAK: m/z int. rel.int.
  123.2 17.25 1
  126.1 167.04 1
  127.1 814.07 2
  127.9 215.52 1
  142.1 2245.41 6
  145.0 664.33 2
  146.1 136.04 1
  149.1 13.17 1
  150.1 18.56 1
  151.1 883.35 2
  160.1 21926.01 56
  161.0 108.54 1
  163.1 17683.58 45
  164.1 107.45 1
  168.9 166.27 1
  173.1 232.97 1
  174.6 27.00 1
  187.1 1087.89 3
  192.1 99.90 1
  199.2 149.35 1
  201.1 71.14 1
  202.1 36.00 1
  205.1 7047.99 18
  206.2 188.05 1
  211.0 67.89 1
  214.2 225.02 1
  226.2 80.31 1
  237.0 280.71 1
  250.2 180.97 1
  251.2 525.77 1
  253.0 30.06 1
  254.2 15041.26 38
  255.1 666.55 2
  260.1 13.03 1
  268.1 324.87 1
  270.1 78.31 1
  271.2 11118.11 28
  272.1 381.22 1
  273.2 346.28 1
  274.1 90.03 1
  277.2 69.09 1
  278.2 411.46 1
  283.3 34.20 1
  287.9 136.96 1
  289.2 2493.54 6
  290.1 174.02 1
  291.0 99.65 1
  295.3 2792.14 7
  296.2 1558.33 4
  302.1 45.33 1
  304.2 195.05 1
  313.2 8060.75 21
  314.3 161.82 1
  321.3 3991.24 10
  322.2 392140.07 999
  323.2 3001.45 8
  330.1 86.54 1
  331.2 1996.69 5
  332.3 20.58 1
  363.2 242.55 1
  371.1 55.59 1
  381.2 262.67 1
  382.1 20.67 1
  394.3 101.92 1
  396.0 23.92 1
  399.3 599.46 2
  401.0 48.28 1
  408.4 86.95 1
  412.4 1828.62 5
  413.2 70909.06 181
  414.1 939.50 2
  417.2 163.04 1
  429.3 5187.40 13
  430.2 176134.75 449
  431.1 5341.84 14
  431.8 23.72 1
  432.7 214.38 1
  434.4 42.45 1
  436.8 126.14 1
  447.2 1504.07 4
  448.1 47148.40 120
  449.1 2257.90 6
  450.7 158.38 1
  481.6 52.50 1
  490.7 18.95 1
  497.3 24.86 1
//