MassBank Record: MSBNK-Keio_Univ-KO000348
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
//
system version 2.2.7-hotfix1