ACCESSION: MSBNK-RIKEN_NPDepo-NGA00407
RECORD_TITLE: Carmine red; 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: 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$SPLASH: splash10-05fr-0009300000-57f9fffb5c621ba90211
PK$NUM_PEAK: 128
PK$PEAK: m/z int. rel.int.
  342.6 1.99 1
  342.7 3.31 3
  342.8 4.46 4
  342.9 5.05 5
  343.0 5.02 5
  343.1 4.5 4
  343.2 3.54 3
  354.1 1.56 1
  354.2 3.66 3
  354.3 5.61 5
  354.4 7.11 7
  354.5 10.42 10
  354.6 19.12 19
  354.7 34.92 34
  354.8 55.71 55
  354.9 76.2 76
  355.0 89.66 89
  355.1 90.08 89
  355.2 75.01 74
  355.3 48.55 48
  355.4 20.94 20
  355.5 2.82 2
  372.0 0.59 0
  372.1 2.59 2
  372.2 6.81 6
  372.3 11.5 11
  372.4 14.13 14
  372.5 15.86 15
  372.6 22.43 22
  372.7 37.55 37
  372.8 58.01 57
  372.9 77.55 77
  373.0 92.4 92
  373.1 100.0 99
  373.2 95.81 95
  373.3 76.52 76
  373.4 46.63 46
  373.5 18.0 17
  373.6 2.18 2
  378.5 3.05 3
  378.6 4.68 4
  378.7 7.27 7
  378.8 10.72 10
  378.9 13.88 13
  379.0 15.06 15
  379.1 13.39 13
  379.2 9.56 9
  379.3 5.21 5
  379.4 2.05 2
  396.3 1.51 1
  396.4 2.53 2
  396.5 4.66 4
  396.6 8.97 8
  396.7 15.58 15
  396.8 23.48 23
  396.9 30.21 30
  397.0 32.79 32
  397.1 29.59 29
  397.2 21.64 21
  397.3 12.09 12
  397.4 4.28 4
  402.5 1.39 1
  402.6 2.98 2
  402.7 5.09 5
  402.8 6.7 6
  402.9 6.86 6
  403.0 5.64 5
  403.1 3.87 3
  403.2 2.26 2
  408.4 2.56 2
  408.5 3.66 3
  408.6 5.72 5
  408.7 9.22 9
  408.8 13.66 13
  408.9 17.89 17
  409.0 21.11 21
  409.1 23.1 23
  409.2 23.33 23
  409.3 20.29 20
  409.4 13.47 13
  409.5 5.42 5
  409.6 0.35 0
  420.2 1.85 1
  420.3 3.14 3
  420.4 4.18 4
  420.5 5.1 5
  420.6 7.16 7
  420.7 11.56 11
  420.8 17.6 17
  420.9 22.95 22
  421.0 25.56 25
  421.1 24.66 24
  421.2 20.3 20
  421.3 13.33 13
  421.4 6.03 6
  421.5 1.27 1
  426.5 2.31 2
  426.6 4.39 4
  426.7 7.03 7
  426.8 9.32 9
  426.9 11.25 11
  427.0 13.65 13
  427.1 16.32 16
  427.2 16.98 16
  427.3 13.53 13
  427.4 7.12 7
  427.5 1.67 1
  438.3 0.86 0
  438.4 2.2 2
  438.5 4.17 4
  438.6 5.94 5
  438.7 6.97 6
  438.8 7.7 7
  438.9 8.73 8
  439.0 9.77 9
  439.1 9.71 9
  439.2 7.81 7
  439.3 4.6 4
  439.4 1.62 1
  456.5 0.41 0
  456.6 1.55 1
  456.7 4.25 4
  456.8 7.44 7
  456.9 9.34 9
  457.0 8.99 8
  457.1 6.96 6
  457.2 4.38 4
  457.3 2.05 2
//