MassBank Record: KO004036

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Sisomicin; LC-ESI-QQ; MS2; CE:50 V; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: 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$EXACT_MASS: 447.2693
CH$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: INCHIKEY URWAJWIAIPFPJE-YFMIWBNJSA-N
CH$LINK: KEGG C00494
CH$LINK: NIKKAJI J342.544D
CH$LINK: PUBCHEM SID:3777

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.
  58.1 54455.5 31.0
  64.9 19802.0 11.0
  68.2 133664.0 75.0
  71.1 148515.0 84.0
  72.1 485149.0 273.0
  74.0 84158.5 47.0
  80.3 74257.5 42.0
  81.4 74257.5 42.0
  82.3 405941.0 229.0
  82.9 178218.0 100.0
  84.2 826734.0 466.0
  85.0 34653.5 20.0
  86.2 519802.0 293.0
  88.2 84158.5 47.0
  92.1 69307.0 39.0
  94.0 49505.0 28.0
  96.1 138614.0 78.0
  96.5 59406.0 33.0
  98.1 79208.0 45.0
  99.0 217822.0 123.0
  100.2 905942.0 511.0
  102.2 405941.0 229.0
  109.3 1693070.0 954.0
  110.1 480198.0 271.0
  112.3 1772280.0 999.0
  113.4 113862.0 64.0
  114.0 460396.0 260.0
  118.4 831684.0 469.0
  120.1 49505.0 28.0
  121.0 54455.5 31.0
  123.0 64356.5 36.0
  124.1 84158.5 47.0
  127.2 222772.0 126.0
  133.2 89109.0 50.0
  134.2 34653.5 20.0
  135.0 19802.0 11.0
  137.2 29703.0 17.0
  142.3 524753.0 296.0
  145.2 188119.0 106.0
  149.4 34653.5 20.0
  151.2 118812.0 67.0
  157.0 59406.0 33.0
  160.4 400990.0 226.0
  163.3 777228.0 438.0
  164.1 34653.5 20.0
  173.3 688120.0 388.0
  175.3 153466.0 87.0
  183.4 14851.5 8.0
  185.5 19802.0 11.0
  187.2 64356.5 36.0
  192.9 19802.0 11.0
  199.5 94059.5 53.0
  201.2 89109.0 50.0
  205.5 49505.0 28.0
  208.5 9901.0 6.0
  215.4 64356.5 36.0
  226.2 113862.0 64.0
  236.4 39604.0 22.0
  254.4 599010.0 338.0
  268.4 19802.0 11.0
  271.6 44554.5 25.0
  278.6 44554.5 25.0
//