ACCESSION: MSBNK-RIKEN_NPDepo-NGA00819
RECORD_TITLE: Carminomycin I; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [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$SPLASH: splash10-001i-1902000000-c7c03c2151101b2b7b28
PK$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
//