MassBank Record: NGA00819



 Carminomycin I; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NGA00819
RECORD_TITLE: Carminomycin I; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa TCSRS, RIKEN, Okano ACSRS, RIKEN, CSRS, RIKEN
LICENSE: BY-CC
COMMENT: Origin: Microbe, Organic chemicals, Polycyclic compounds, Anthracenes

CH$NAME: Carminomycin I CH$COMPOUND_CLASS: Polycyclic aromatic natural products CH$FORMULA: C26H27NO10 CH$EXACT_MASS: 513.50579 CH$SMILES: CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(O)cccc1C3=O CH$IUPAC: InChI=1S/C26H27NO10/c1-9-21(30)13(27)6-16(36-9)37-15-8-26(35,10(2)28)7-12-18(15)25(34)20-19(23(12)32)22(31)11-4-3-5-14(29)17(11)24(20)33/h3-5,9,13,15-16,21,29-30,32,34-35H,6-8,27H2,1-2H3/t9-,13-,15-,16-,21+,26-/m0/s1 CH$LINK: CAS 39472-31-6 CH$LINK: PUBCHEM CID:35080 380678 391926 CH$LINK: INCHIKEY XREUEWVEMYWFFA-CSKJXFQVSA-N
AC$INSTRUMENT: Agilent 6410 Triple Quadrupole LC/MS system AC$INSTRUMENT_TYPE: LC-ESI-QQQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-001i-1902000000-c7c03c2151101b2b7b28 PK$NUM_PEAK: 59 PK$PEAK: m/z int. rel.int. 85.5 2.17 2 85.6 3.91 3 85.7 6.82 6 85.8 10.73 10 85.9 14.56 14 86.0 17.12 17 86.1 17.97 17 86.2 17.2 17 86.3 14.66 14 86.4 10.27 10 86.5 5.12 5 86.6 1.13 1 112.6 3.08 3 112.7 4.9 4 112.8 7.25 7 112.9 9.38 9 113.0 10.7 10 113.1 11.05 11 113.2 10.42 10 113.3 8.73 8 113.4 6.06 6 113.5 3.05 3 129.2 0.87 0 129.3 2.77 2 129.4 6.37 6 129.5 11.45 11 129.6 19.08 19 129.7 32.3 32 129.8 52.82 52 129.9 76.53 76 130.0 94.52 94 130.1 100.0 99 130.2 92.74 92 130.3 76.26 76 130.4 53.91 53 130.5 29.72 29 130.6 9.86 9 130.7 0.04 0 306.5 2.01 2 306.6 3.47 3 306.7 5.87 5 306.8 9.04 9 306.9 12.11 12 307.0 14.21 14 307.1 14.91 14 307.2 14.14 14 307.3 11.71 11 307.4 7.84 7 307.5 3.63 3 348.6 2.28 2 348.7 4.21 4 348.8 7.14 7 348.9 10.27 10 349.0 12.4 12 349.1 12.78 12 349.2 11.28 11 349.3 8.26 8 349.4 4.6 4 349.5 1.5 1 //