ACCESSION: MSBNK-RIKEN_NPDepo-NGA00406
RECORD_TITLE: Carmine red; 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: 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$SPLASH: splash10-00di-0009400000-0ae3112a1ae2c779ccf7
PK$NUM_PEAK: 84
PK$PEAK: m/z int. rel.int.
  354.4 1.35 1
  354.5 3.43 3
  354.6 7.29 7
  354.7 11.52 11
  354.8 14.15 14
  354.9 15.14 15
  355.0 15.73 15
  355.1 15.47 15
  355.2 12.54 12
  355.3 7.2 7
  355.4 2.32 2
  372.1 0.75 0
  372.2 2.76 2
  372.3 5.53 5
  372.4 7.57 7
  372.5 9.39 9
  372.6 15.5 15
  372.7 30.87 30
  372.8 54.48 54
  372.9 78.47 78
  373.0 94.68 94
  373.1 100.0 99
  373.2 93.8 93
  373.3 74.73 74
  373.4 45.3 45
  373.5 16.11 16
  373.6 0.32 0
  396.4 0.55 0
  396.5 2.62 2
  396.6 6.81 6
  396.7 11.91 11
  396.8 16.13 16
  396.9 19.41 19
  397.0 22.81 22
  397.1 24.97 24
  397.2 22.27 22
  397.3 14.09 14
  397.4 4.96 4
  420.8 2.85 2
  420.9 4.23 4
  421.0 6.32 6
  421.1 7.87 7
  421.2 7.16 7
  421.3 4.26 4
  426.5 1.65 1
  426.6 3.75 3
  426.7 6.75 6
  426.8 9.56 9
  426.9 11.82 11
  427.0 14.11 14
  427.1 15.82 15
  427.2 14.72 14
  427.3 9.97 9
  427.4 4.09 4
  438.5 1.38 1
  438.6 3.06 3
  438.7 5.46 5
  438.8 7.64 7
  438.9 8.79 8
  439.0 9.2 9
  439.1 9.53 9
  439.2 9.22 9
  439.3 7.17 7
  439.4 3.8 3
  456.6 2.41 2
  456.7 3.61 3
  456.8 4.69 4
  456.9 5.87 5
  457.0 6.83 6
  457.1 6.54 6
  457.2 4.62 4
  457.3 2.11 2
  492.5 5.3 5
  492.6 6.74 6
  492.7 10.59 10
  492.8 17.79 17
  492.9 27.12 27
  493.0 34.93 34
  493.1 37.84 37
  493.2 34.96 34
  493.3 27.18 27
  493.4 16.39 16
  493.5 6.03 6
  493.6 0.37 0
//