ACCESSION: MSBNK-EPA-ENTACT_AGILENT001216
RECORD_TITLE: FD and C Green No. 1; ESI-QTOF; MS2; CE: 40; [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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40

MS$FOCUSED_ION: PRECURSOR_M/Z 668.2020269372
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-00ds-0630954000-13aafb8c734e5fb4a41f
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  79.957363 5.311553 53
  170.004313 99.999998 999
  170.051932 1.583964 15
  171.008768 21.261048 212
  171.995463 1.706012 17
  172.01257 1.566547 15
  181.991737 2.574349 25
  259.042748 3.115609 31
  260.050573 37.288158 372
  261.031256 1.230043 12
  261.055066 16.877327 168
  328.004707 1.807258 18
  340.006697 5.778859 57
  341.011842 4.304294 42
  441.137042 1.074774 10
  453.128528 4.088528 40
  454.127109 2.850633 28
  467.140807 5.990292 59
  468.145261 7.827547 78
  469.153955 4.75444 47
  470.16178 1.496473 14
  481.159137 2.387715 23
  482.159099 4.395787 43
  483.168736 2.613739 26
  495.171416 2.677583 26
  496.179241 7.465691 74
  497.139447 1.169705 11
  497.187757 41.642068 416
  498.129514 1.810953 18
  498.19308 73.768202 736
  499.194854 7.094578 70
  559.200905 1.443509 14
  560.202679 1.428351 14
  587.237387 16.285406 162
  588.239161 80.44022 803
  589.246986 5.176645 51
  623.128231 1.08913 10
  625.147252 3.132289 31
  639.162902 3.366876 33
  640.170727 12.445491 124
  667.194202 19.328025 193
  668.202027 37.890019 378
//