MassBank Record: NGA00818



 Carminomycin I; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NGA00818
RECORD_TITLE: Carminomycin I; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [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$SPLASH: splash10-001i-0901000000-b4a4dffd7b110f230103 PK$NUM_PEAK: 59 PK$PEAK: m/z int. rel.int. 85.6 2.22 2 85.7 3.46 3 85.8 4.96 4 85.9 6.34 6 86.0 7.22 7 86.1 7.59 7 86.2 7.48 7 86.3 6.63 6 86.4 4.78 4 86.5 2.41 2 112.7 2.46 2 112.8 3.8 3 112.9 5.01 5 113.0 5.65 5 113.1 5.67 5 113.2 5.21 5 113.3 4.31 4 113.4 2.94 2 129.2 0.8 0 129.3 3.24 3 129.4 7.27 7 129.5 12.28 12 129.6 19.66 19 129.7 33.31 33 129.8 54.88 54 129.9 78.92 78 130.0 95.84 95 130.1 100.0 99 130.2 92.46 92 130.3 76.36 76 130.4 53.9 53 130.5 29.12 29 130.6 9.08 9 130.7 0.27 0 306.7 2.84 2 306.8 4.18 4 306.9 5.58 5 307.0 6.74 6 307.1 7.41 7 307.2 7.22 7 307.3 5.9 5 307.4 3.65 3 348.7 2.79 2 348.8 4.56 4 348.9 6.53 6 349.0 8.0 7 349.1 8.56 8 349.2 8.07 8 349.3 6.49 6 349.4 4.04 4 513.7 2.39 2 513.8 3.87 3 513.9 5.47 5 514.0 6.77 6 514.1 7.55 7 514.2 7.68 7 514.3 6.93 6 514.4 5.2 5 514.5 2.89 2 //