MassBank Record: NGA00820



 Carminomycin I; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NGA00820
RECORD_TITLE: Carminomycin I; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [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$SPLASH: splash10-001r-6904000000-e22926899bf5825f2501 PK$NUM_PEAK: 99 PK$PEAK: m/z int. rel.int. 68.6 3.25 3 68.7 4.57 4 68.8 6.23 6 68.9 7.93 7 69.0 9.17 9 69.1 9.63 9 69.2 9.1 9 69.3 7.39 7 69.4 4.67 4 69.5 1.92 1 71.5 4.08 4 71.6 5.19 5 71.7 8.68 8 71.8 14.3 14 71.9 19.85 19 72.0 22.89 22 72.1 22.73 22 72.2 20.17 20 72.3 15.86 15 72.4 10.2 10 72.5 4.49 4 85.2 1.67 1 85.3 3.59 3 85.4 6.2 6 85.5 9.7 9 85.6 16.08 16 85.7 27.75 27 85.8 43.83 43 85.9 59.2 59 86.0 68.6 68 86.1 70.75 70 86.2 67.07 67 86.3 57.66 57 86.4 41.8 41 86.5 22.37 22 86.6 6.21 6 86.7 0.0 0 111.7 2.55 2 111.8 4.34 4 111.9 5.94 5 112.0 6.62 6 112.1 6.34 6 112.2 5.72 5 112.3 5.27 5 112.4 5.12 5 112.5 5.68 5 112.6 8.01 8 112.7 12.76 12 112.8 19.06 19 112.9 24.95 24 113.0 28.62 28 113.1 29.27 29 113.2 26.92 26 113.3 21.92 21 113.4 14.92 14 113.5 7.47 7 113.6 1.86 1 129.2 0.63 0 129.3 2.95 2 129.4 7.15 7 129.5 12.76 12 129.6 21.29 21 129.7 36.34 36 129.8 58.67 58 129.9 82.09 82 130.0 97.31 97 130.1 100.0 99 130.2 92.76 92 130.3 79.11 79 130.4 59.48 59 130.5 35.3 35 130.6 12.99 12 130.7 0.58 0 306.2 1.47 1 306.3 3.1 3 306.4 5.34 5 306.5 8.03 8 306.6 11.89 11 306.7 18.48 18 306.8 28.48 28 306.9 40.07 40 307.0 49.56 49 307.1 53.69 53 307.2 50.74 50 307.3 40.55 40 307.4 25.36 25 307.5 10.33 10 307.6 1.01 1 348.5 1.34 1 348.6 2.93 2 348.7 5.68 5 348.8 9.18 9 348.9 12.33 12 349.0 14.16 14 349.1 14.45 14 349.2 13.32 13 349.3 10.76 10 349.4 7.0 6 349.5 3.14 3 //