ACCESSION: MSBNK-Keio_Univ-KO000348
RECORD_TITLE: Blasticidin S; LC-ESI-QQ; MS2; CE:30 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 30 V

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

PK$SPLASH: splash10-03k9-0961000000-b6efd85a93372156402b
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  72.900 29703.0 49
  96.100 74257.5 123
  96.500 54455.5 90
  105.200 34653.5 57
  110.000 603961.0 999
  116.300 34653.5 57
  117.200 34653.5 57
  120.000 113861.5 188
  127.200 14851.5 25
  136.200 29703.0 49
  138.500 54455.5 90
  139.800 24752.5 41
  145.000 39604.0 66
  145.300 29703.0 49
  147.200 158416.0 262
  148.700 79208.0 131
  164.100 34653.5 57
  168.400 153465.5 254
  168.800 14851.5 25
  170.300 9901.0 16
  176.900 24752.5 41
  178.800 29703.0 49
  180.300 19802.0 33
  186.000 148515.0 246
  186.400 89109.0 147
  187.400 59406.0 98
  190.300 84158.5 139
  207.000 69307.0 115
  210.100 217822.0 360
  218.800 14851.5 25
  222.000 44554.5 74
  222.500 19802.0 33
  224.600 396040.0 655
  227.000 49505.0 82
  228.200 148515.0 246
  248.500 34653.5 57
  258.800 49505.0 82
  266.200 222772.5 368
  268.200 29703.0 49
  274.500 39604.0 66
  289.100 14851.5 25
  292.700 24752.5 41
  295.300 9901.0 16
  304.100 59406.0 98
  310.500 79208.0 131
  316.600 34653.5 57
  334.700 24752.5 41
  335.700 79208.0 131
  421.400 158416.0 262
//