ACCESSION: MSBNK-RIKEN_NPDepo-NGA00817
RECORD_TITLE: Carminomycin I; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
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: 513.5058
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: CHEMSPIDER 35080 380678 391926
CH$LINK: INCHIKEY XREUEWVEMYWFFA-CSKJXFQVSA-N
CH$LINK: COMPTOX DTXSID3022742
CH$LINK: PUBCHEM CID:443831

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$SPLASH: splash10-001i-0900020000-ef7570601d1c8ec5e7dc
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  129.2 0.86 0
  129.3 2.82 2
  129.4 6.05 6
  129.5 10.18 10
  129.6 17.08 17
  129.7 30.87 30
  129.8 52.99 52
  129.9 77.72 77
  130.0 95.29 95
  130.1 100.0 99
  130.2 93.52 93
  130.3 79.9 79
  130.4 60.75 60
  130.5 37.59 37
  130.6 15.72 15
  130.7 1.84 1
  513.5 2.77 2
  513.6 4.43 4
  513.7 7.52 7
  513.8 12.14 12
  513.9 17.32 17
  514.0 21.84 21
  514.1 25.04 25
  514.2 26.43 26
  514.3 24.99 24
  514.4 19.79 19
  514.5 11.83 11
  514.6 4.26 4
//