MassBank Record: KO008879

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Blasticidin S; LC-ESI-IT; MS4; m/z: 423/312/222; [M+H]+

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

ACCESSION: KO008879
RECORD_TITLE: Blasticidin S; LC-ESI-IT; MS4; m/z: 423/312/222; [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 B019
COMMENT: [MS3] KO008877

CH$NAME: Blasticidin S
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C17H26N8O5
CH$EXACT_MASS: 422.20262
CH$SMILES: NC(=N)N(C)CC[C@@H](N)CC(=O)N[C@@H](C=2)[C@@H](C(O)=O)O[C@H](C2)N(C=1)C(=O)N=C(N)C1
CH$IUPAC: InChI=1S/C17H26N8O5/c1-24(16(20)21)6-4-9(18)8-12(26)22-10-2-3-13(30-14(10)15(27)28)25-7-5-11(19)23-17(25)29/h2-3,5,7,9-10,13-14H,4,6,8,18H2,1H3,(H3,20,21)(H,22,26)(H,27,28)(H2,19,23,29)
CH$LINK: CAS 2079-00-7
CH$LINK: CHEBI 15353
CH$LINK: INCHIKEY CXNPLSGKWMLZPZ-UHFFFAOYSA-N
CH$LINK: KEGG C02010
CH$LINK: NIKKAJI J9.250I
CH$LINK: PUBCHEM 5106

AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE: MS4
AC$MASS_SPECTROMETRY: ION_MODE: POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.60/0.75/0.50

MS$FOCUSED_ION: PRECURSOR_M/Z 423/312/222
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-00di-2900000000-4cc347b861fdb4e0373d
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  68.2 20.3799991607666 22.0
  80.2 5.400000095367432 6.0
  81.1 65.3499984741211 69.0
  96.1 168.0500030517578 178.0
  98.0 5.090000152587891 5.0
  106.0 23.489999771118164 25.0
  123.1 8.0 8.0
  124.0 942.6699829101562 999.0
  130.1 1.600000023841858 2.0
  141.9 37.58000183105469 40.0
  150.0 1.7000000476837158 2.0
  176.1 2.200000047683716 2.0
  178.0 5.099999904632568 5.0
  204.0 31.010000228881836 33.0
  222.0 35.58000183105469 38.0
//