ACCESSION: MSBNK-EPA-ENTACT_AGILENT001213
RECORD_TITLE: FD and C Green No. 1; ESI-QTOF; MS2; CE: 20; [M+H]+
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: FD and C Green No. 1
CH$NAME: DTXSID3020671
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₃₇H₃₇N₂O₆S₂⁺
CH$EXACT_MASS: 669.2093033889
CH$SMILES: CC[N+](CC1=CC(=CC=C1)S(O)(=O)=O)=C1C=CC(C=C1)=C(C1C=CC=CC=1)C1C=CC(=CC=1)N(CC1C=C(C=CC=1)S(O)(=O)=O)CC |c:14,t:21|
CH$IUPAC: InChI=1S/C37H36N2O6S2/c1-3-38(26-28-10-8-14-35(24-28)46(40,41)42)33-20-16-31(17-21-33)37(30-12-6-5-7-13-30)32-18-22-34(23-19-32)39(4-2)27-29-11-9-15-36(25-29)47(43,44)45/h5-25H,3-4,26-27H2,1-2H3,(H-,40,41,42,43,44,45)/p+1
CH$LINK: CAS 4680-78-8
CH$LINK: INCHIKEY SRRJCDUOSQWHGS-UHFFFAOYSA-O
CH$LINK: PUBCHEM CID:20803

AC$INSTRUMENT: N/A
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20

MS$FOCUSED_ION: PRECURSOR_M/Z 670.2165798406
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-00di-0000009000-62deba5fec77bac91642
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
669.208755 1.783925 17
670.21658 99.999998 999
//