MassBank Record: KO009246

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Sisomicin; LC-ESI-IT; MS3; m/z: 448/322; [M+H]+

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

ACCESSION: KO009246
RECORD_TITLE: Sisomicin; LC-ESI-IT; MS3; m/z: 448/322; [M+H]+
DATE: 2011.12.05 (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
COMMENT: [MS2] KO009245

CH$NAME: Sisomicin
CH$NAME: Antibiotic 6640
CH$NAME: Dehydrogentamicin Cla
CH$NAME: Rickamicin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C19H37N5O7
CH$EXACT_MASS: 447.26929999999998699422576464712619781494140625
CH$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$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS3
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.50/0.70

MS$FOCUSED_ION: PRECURSOR_M/Z 448/322
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-03di-0900000000-96a4c36e60c6581d740b
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
  92.0 7.41 1
  94.1 265.20 4
  96.1 72.28 1
  97.1 158.96 2
  98.2 43.87 1
  99.1 343.29 5
  100.1 716.81 10
  101.1 96.41 1
  102.1 936.64 13
  106.2 8.45 1
  108.1 62.64 1
  109.1 103.55 1
  110.1 444.21 6
  111.0 269.24 4
  112.1 20463.98 282
  113.2 111.05 2
  114.1 1040.01 14
  116.0 32.82 1
  118.1 4168.21 57
  118.8 12.05 1
  123.2 11.91 1
  124.0 242.51 3
  126.1 32.18 1
  128.0 255.47 4
  129.2 83.87 1
  130.9 14.18 1
  133.0 47.55 1
  134.0 127.69 2
  141.1 18.86 1
  142.1 9944.60 137
  145.1 2995.56 41
  146.1 200.01 3
  151.1 330.15 5
  152.0 24.64 1
  159.3 34.68 1
  160.1 72516.44 999
  160.8 21.32 1
  162.4 52.68 1
  163.1 50110.70 690
  163.7 13.41 1
  169.1 143.05 2
  187.1 2724.06 38
  187.8 16.91 1
  188.8 11.96 1
  205.1 12711.05 175
  207.2 30.14 1
  208.0 10.91 1
  227.1 8.27 1
  229.2 4.36 1
  269.2 10.23 1
  273.1 639.35 9
  274.9 37.82 1
  287.2 35.59 1
  291.2 12.68 1
  303.5 31.46 1
  304.2 179.64 2
  322.2 924.36 13
  390.8 19.68 1
  489.8 33.27 1
  499.9 30.64 1
//