ACCESSION: MSBNK-Keio_Univ-KO000350
RECORD_TITLE: Blasticidin S; 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 B019

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$LINK: KEGG C02010
CH$LINK: NIKKAJI J9.250I
CH$LINK: PUBCHEM SID:5106
CH$LINK: INCHIKEY CXNPLSGKWMLZPZ-UHFFFAOYSA-N

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V

MS$FOCUSED_ION: PRECURSOR_M/Z 421
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-01ot-8900000000-6cc69961bbdf7ab6cdc3
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  41.900 94059.5 167
  59.300 59406.0 105
  67.300 59406.0 105
  72.500 89109.0 158
  78.600 143564.5 254
  81.400 29703.0 53
  82.300 44554.5 79
  92.400 29703.0 53
  93.000 64356.5 114
  93.900 24752.5 44
  95.800 148515.0 263
  96.200 301980.5 535
  96.800 89109.0 158
  100.100 84158.5 149
  101.400 24752.5 44
  103.900 34653.5 61
  104.400 14851.5 26
  108.100 24752.5 44
  110.100 564357.0 999
  115.700 44554.5 79
  120.100 64356.5 114
  122.800 19802.0 35
  137.900 69307.0 123
  144.100 49505.0 88
  145.100 69307.0 123
  146.300 34653.5 61
  148.500 19802.0 35
  148.900 39604.0 70
  168.100 59406.0 105
  186.200 59406.0 105
  198.000 14851.5 26
  224.200 59406.0 105
//