ACCESSION: MSBNK-Keio_Univ-KO004034
RECORD_TITLE: Sisomicin; LC-ESI-QQ; MS2; CE:30 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 30 V

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

PK$SPLASH: splash10-0ir0-0970000000-e8083a0ffe7791382e2b
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
  81.300 29703.0 5
  84.100 79208.0 13
  100.100 128713.0 22
  100.900 19802.0 3
  102.100 29703.0 5
  109.200 1079209.0 184
  110.000 123762.5 21
  110.600 34653.5 6
  112.200 1594061.0 271
  114.100 351485.5 60
  118.200 2049507.0 349
  120.300 84158.5 14
  123.000 69307.0 12
  124.300 29703.0 5
  127.200 1009902.0 172
  129.000 29703.0 5
  131.700 19802.0 3
  136.100 34653.5 6
  142.200 1237625.0 211
  144.800 74257.5 13
  151.300 336634.0 57
  160.200 5326738.0 906
  163.300 3039607.0 517
  164.200 34653.5 6
  169.400 153465.5 26
  173.300 272277.5 46
  175.400 118812.0 20
  187.200 108911.0 19
  199.200 74257.5 13
  201.500 123762.5 21
  205.200 633664.0 108
  215.400 74257.5 13
  217.500 54455.5 9
  219.500 59406.0 10
  225.100 44554.5 8
  227.000 69307.0 12
  228.200 94059.5 16
  230.400 29703.0 5
  231.400 54455.5 9
  236.100 49505.0 8
  237.100 103960.5 18
  241.100 14851.5 3
  243.500 59406.0 10
  253.200 24752.5 4
  254.400 5871293.0 999
  258.600 19802.0 3
  268.300 44554.5 8
  271.600 5297035.0 901
  272.400 658416.5 112
  273.000 29703.0 5
  278.600 277228.0 47
  283.500 84158.5 14
  289.600 148515.0 25
  295.400 589109.5 100
  296.400 455446.0 77
  313.700 584159.0 99
  322.600 608911.5 104
  331.700 89109.0 15
  413.800 549505.5 93
  430.900 237624.0 40
//