ACCESSION: MSBNK-RIKEN_NPDepo-NGA00818
RECORD_TITLE: Carminomycin I; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [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$SPLASH: splash10-001i-0901000000-b4a4dffd7b110f230103
PK$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
//