ACCESSION: MSBNK-Keio_Univ-KO000347
RECORD_TITLE: Blasticidin S; LC-ESI-QQ; MS2; CE:20 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 20 V

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

PK$SPLASH: splash10-00di-0225900000-554c8840ad237e48c4b7
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  97.000 59406.0 25
  110.300 257426.0 110
  144.000 44554.5 19
  147.000 108911.0 47
  158.400 14851.5 6
  174.500 39604.0 17
  178.900 138614.0 59
  186.100 29703.0 13
  187.000 24752.5 11
  189.900 39604.0 17
  210.000 69307.0 30
  224.600 39604.0 17
  226.900 19802.0 8
  228.300 99010.0 42
  240.100 59406.0 25
  241.900 34653.5 15
  255.300 24752.5 11
  257.200 29703.0 13
  258.700 69307.0 30
  266.500 207921.0 89
  277.000 24752.5 11
  282.700 19802.0 8
  292.700 39604.0 17
  301.200 29703.0 13
  304.400 34653.5 15
  308.300 14851.5 6
  310.300 485149.0 207
  316.100 99010.0 42
  332.300 9901.0 4
  334.600 178218.0 76
  335.800 163366.5 70
  345.000 44554.5 19
  361.100 19802.0 8
  377.500 222772.5 95
  378.500 19802.0 8
  379.500 24752.5 11
  421.600 2336636.0 999
//