ACCESSION: MSBNK-RIKEN_NPDepo-NGA00820
RECORD_TITLE: Carminomycin I; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [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$SPLASH: splash10-001r-6904000000-e22926899bf5825f2501
PK$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
//