ACCESSION: MSBNK-Keio_Univ-KO004040
RECORD_TITLE: Sisomicin; LC-ESI-QQ; MS2; CE:40 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 40 V

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

PK$SPLASH: splash10-001i-9300000000-71a42721119dc4209a6f
PK$NUM_PEAK: 96
PK$PEAK: m/z int. rel.int.
  30.400 29703.0 4
  40.900 69307.0 9
  41.300 24752.5 3
  42.100 391089.5 52
  42.900 212871.5 28
  44.100 559406.5 75
  45.000 74257.5 10
  53.300 138614.0 18
  55.300 549505.5 73
  56.200 1024753.5 137
  57.200 688119.5 92
  58.100 2400992.5 320
  59.000 113861.5 15
  60.300 351485.5 47
  65.100 1559407.5 208
  66.100 29703.0 4
  67.000 1237625.0 165
  68.200 3608914.5 481
  69.000 584159.0 78
  70.100 2069309.0 276
  71.000 2297032.0 306
  72.200 5445550.0 726
  72.900 445545.0 59
  74.000 524753.0 70
  76.900 54455.5 7
  78.600 34653.5 5
  79.000 138614.0 18
  80.200 5054460.5 674
  81.100 1678219.5 224
  82.200 7490106.5 999
  83.200 1128714.0 151
  84.300 6742581.0 899
  84.900 608911.5 81
  86.200 3405944.0 454
  87.300 237624.0 32
  88.100 569307.5 76
  92.100 4257430.0 568
  93.100 589109.5 79
  94.300 623763.0 83
  95.200 321782.5 43
  96.100 846535.5 113
  97.200 212871.5 28
  98.100 1000001.0 133
  99.100 2891092.0 386
  100.000 2990102.0 399
  101.200 460396.5 61
  102.000 1034654.5 138
  106.100 84158.5 11
  107.100 118812.0 16
  108.100 272277.5 36
  109.400 4529707.5 604
  110.300 5658421.5 755
  111.000 316832.0 42
  112.200 3094062.5 413
  113.200 589109.5 79
  114.200 683169.0 91
  118.200 509901.5 68
  118.600 113861.5 15
  120.400 113861.5 15
  121.200 148515.0 20
  123.300 74257.5 10
  124.000 123762.5 17
  126.500 79208.0 11
  127.100 1945546.5 259
  128.200 198020.0 26
  128.800 34653.5 5
  129.200 44554.5 6
  130.700 19802.0 3
  131.500 19802.0 3
  132.100 34653.5 5
  133.800 44554.5 6
  134.200 34653.5 5
  135.200 113861.5 15
  136.300 74257.5 10
  138.800 44554.5 6
  140.000 59406.0 8
  142.100 277228.0 37
  145.300 242574.5 32
  146.100 143564.5 19
  147.200 44554.5 6
  149.100 29703.0 4
  149.500 24752.5 3
  156.400 34653.5 5
  158.100 49505.0 7
  159.100 29703.0 4
  160.200 103960.5 14
  161.300 24752.5 3
  163.100 202970.5 27
  173.300 1074258.5 143
  174.300 34653.5 5
  175.400 29703.0 4
  190.000 9901.0 1
  199.000 19802.0 3
  201.100 44554.5 6
  226.000 34653.5 5
  226.400 44554.5 6
//