MassBank Record: KO008876



 Blasticidin S; LC-ESI-IT; MS2; m/z: 423; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO008876
RECORD_TITLE: Blasticidin S; LC-ESI-IT; MS2; m/z: 423; [M+H]+
DATE: 2011.05.10 (2008.05.12)
AUTHORS: Ojima YInstitute for Advanced Biosciences, Keio Univ., Kakazu YInstitute for Advanced Biosciences, Keio Univ., Horai HInstitute for Advanced Biosciences, Keio Univ., Soga TInstitute for Advanced Biosciences, Keio Univ., 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$LINK: PUBCHEM 5106 CH$LINK: INCHIKEY CXNPLSGKWMLZPZ-UHFFFAOYSA-N
AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies AC$INSTRUMENT_TYPE: LC-ESI-IT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.70
MS$FOCUSED_ION: PRECURSOR_M/Z 423 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis
PK$SPLASH: splash10-03di-0139000000-e09a0eb6abf85fccda3c PK$ANNOTATION: m/z struct. num formula mass 312.1 1 1 C13H22N5O4 312.16718 295.1 0 1 C12H15N4O5 295.10424 222.0 1 1 C11H12NO4 222.07663 171.1 0 1 C7H15N4O 171.12459 154.1 1 1 C7H12N3O 154.09804 PK$NUM_PEAK: 83 PK$PEAK: m/z int. rel.int. 112.1 51.25 1 122.1 49.08 1 124.0 3206.97 10 127.1 754.22 2 128.0 267.53 1 129.1 1758.20 5 129.9 28.89 1 134.1 52.55 1 137.0 132.42 1 139.0 778.81 2 141.1 153.47 1 141.8 123.74 1 146.0 46.60 1 148.1 57.22 1 150.1 170.66 1 153.2 156.25 1 154.1 25413.53 77 159.0 27.49 1 160.0 473.26 1 161.1 55.38 1 167.0 91.04 1 170.2 62.09 1 171.1 19110.48 58 172.1 4510.76 14 176.0 10.92 1 177.1 297.00 1 178.0 247.10 1 183.0 19.79 1 188.1 724.61 2 189.1 5617.07 17 191.1 329.62 1 192.1 79.19 1 195.0 158.76 1 197.0 70.17 1 198.1 160.92 1 204.0 188.67 1 207.0 19.03 1 208.0 42.87 1 210.0 757.49 2 220.0 89.47 1 221.1 729.12 2 222.0 20625.06 63 226.8 11.43 1 228.1 8.87 1 231.9 64.33 1 233.1 1872.81 6 235.0 256.59 1 238.1 1122.28 3 240.0 47.57 1 250.1 885.27 3 251.1 4103.76 12 253.0 1142.21 3 264.0 66.71 1 266.2 33.19 1 268.1 5473.98 17 277.0 2028.09 6 277.9 29.06 1 281.1 95.19 1 294.2 2412.42 7 295.1 77682.95 236 295.8 9.65 1 311.3 1371.31 4 312.1 328563.62 999 312.8 358.94 1 313.9 23.11 1 315.4 14.25 1 317.1 17.70 1 320.1 85.27 1 332.0 888.67 3 346.1 68.92 1 349.2 1568.62 5 350.1 27.54 1 361.0 44.71 1 363.1 123.95 1 364.0 812.58 2 379.2 186.35 1 380.2 35.60 1 405.1 307.59 1 406.0 12779.90 39 423.0 282.15 1 429.8 17.49 1 445.0 12.73 1 469.8 8.11 1 //