MassBank Record: NGA00408



 Carmine red; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NGA00408
RECORD_TITLE: Carmine red; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [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$SPLASH: splash10-0a4i-0009100000-922cc6760e5e6377765c PK$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 //