ACCESSION: MSBNK-RIKEN_NPDepo-NGA00408
RECORD_TITLE: Carmine red; 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: Animal, Organic chemicals, Polycyclic compounds, Carmines

CH$NAME: Carmine red
CH$COMPOUND_CLASS: Polycyclic aromatic natural products
CH$FORMULA: C₂₂H₂₀O₁₃
CH$EXACT_MASS: 492.3969
CH$SMILES: Cc1c(C(=O)O)c(O)cc2c1C(=O)c1c(O)c([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c(O)c1C2=O
CH$IUPAC: InChI=1S/C22H20O13/c1-4-8-5(2-6(24)9(4)22(33)34)13(25)10-11(15(8)27)16(28)12(18(30)17(10)29)21-20(32)19(31)14(26)7(3-23)35-21/h2,7,14,19-21,23-24,26,28-32H,3H2,1H3,(H,33,34)/t7-,14-,19+,20-,21-/m1/s1
CH$LINK: CAS 1260-17-9
CH$LINK: CHEMSPIDER 8430568
CH$LINK: INCHIKEY DGQLVPJVXFOQEV-NGOCYOHBSA-N
CH$LINK: PUBCHEM CID:14749

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$SPLASH: splash10-0a4i-0009100000-922cc6760e5e6377765c
PK$NUM_PEAK: 89
PK$PEAK: m/z int. rel.int.
  324.5 1.57 1
  324.6 2.87 2
  324.7 4.69 4
  324.8 6.94 6
  324.9 9.39 9
  325.0 11.22 11
  325.1 11.06 11
  325.2 8.25 8
  325.3 4.07 4
  336.6 1.06 1
  336.7 3.22 3
  336.8 5.91 5
  336.9 7.24 7
  337.0 6.08 6
  337.1 3.43 3
  354.1 1.93 1
  354.2 2.92 2
  354.3 4.88 4
  354.4 7.97 7
  354.5 12.5 12
  354.6 20.2 20
  354.7 33.85 33
  354.8 54.0 53
  354.9 76.08 76
  355.0 92.95 92
  355.1 100.0 99
  355.2 95.28 95
  355.3 77.27 77
  355.4 48.25 48
  355.5 18.46 18
  355.6 1.03 1
  372.6 1.49 1
  372.7 3.15 3
  372.8 5.83 5
  372.9 9.0 8
  373.0 11.02 11
  373.1 10.46 10
  373.2 7.54 7
  373.3 3.99 3
  378.4 1.44 1
  378.5 2.84 2
  378.6 5.27 5
  378.7 9.0 8
  378.8 14.11 14
  378.9 19.87 19
  379.0 24.31 24
  379.1 25.23 25
  379.2 21.76 21
  379.3 14.99 14
  379.4 7.44 7
  379.5 1.78 1
  390.5 1.76 1
  390.6 2.87 2
  390.7 4.03 4
  390.8 5.38 5
  390.9 7.16 7
  391.0 8.92 8
  391.1 9.44 9
  391.2 7.89 7
  391.3 4.84 4
  391.4 1.86 1
  402.6 3.26 3
  402.7 4.78 4
  402.8 7.56 7
  402.9 10.95 10
  403.0 13.32 13
  403.1 13.1 13
  403.2 10.09 10
  403.3 5.74 5
  403.4 2.03 2
  408.5 0.81 0
  408.6 2.73 2
  408.7 6.09 6
  408.8 9.58 9
  408.9 11.33 11
  409.0 10.99 10
  409.1 10.24 10
  409.2 10.29 10
  409.3 10.08 10
  409.4 7.92 7
  409.5 4.18 4
  420.7 3.72 3
  420.8 5.17 5
  420.9 7.48 7
  421.0 9.86 9
  421.1 11.05 11
  421.2 9.99 9
  421.3 6.8 6
  421.4 3.02 3
//