MassBank Record: NGA00405



 Carmine red; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NGA00405
RECORD_TITLE: Carmine red; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa TCSRS, RIKEN, Okano ACSRS, RIKEN, CSRS, RIKEN
LICENSE: BY-CC
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: 492.3969000000001 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: PUBCHEM CID:8430568 CH$LINK: INCHIKEY DGQLVPJVXFOQEV-NGOCYOHBSA-N
AC$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$SPLASH: splash10-0006-0004900000-0b223f959841de7e3cbf PK$NUM_PEAK: 55 PK$PEAK: m/z int. rel.int. 372.3 1.7 1 372.4 2.62 2 372.5 5.07 5 372.6 9.61 9 372.7 16.03 16 372.8 24.19 24 372.9 34.26 34 373.0 44.74 44 373.1 50.68 50 373.2 46.53 46 373.3 31.96 31 373.4 14.11 14 373.5 1.62 1 396.6 1.42 1 396.7 3.88 3 396.8 8.36 8 396.9 13.69 13 397.0 17.16 17 397.1 16.41 16 397.2 11.69 11 397.3 5.77 5 397.4 1.54 1 426.4 1.34 1 426.5 2.51 2 426.6 3.76 3 426.7 5.1 5 426.8 6.66 6 426.9 8.35 8 427.0 9.82 9 427.1 10.45 10 427.2 9.33 9 427.3 6.24 6 427.4 2.52 2 438.6 1.93 1 438.7 3.37 3 438.8 4.61 4 438.9 5.18 5 439.0 4.89 4 439.1 3.71 3 439.2 2.04 2 492.2 1.53 1 492.3 3.14 3 492.4 6.86 6 492.5 14.86 14 492.6 28.49 28 492.7 46.47 46 492.8 65.0 64 492.9 80.62 80 493.0 92.57 92 493.1 100.0 99 493.2 97.25 97 493.3 77.7 77 493.4 44.87 44 493.5 13.79 13 493.6 0.22 0 //