MassBank Record: MSBNK-EPA-ENTACT_AGILENT000416
ACCESSION: MSBNK-EPA-ENTACT_AGILENT000416
RECORD_TITLE: Acid Red 337; ESI-QTOF; MS2; CE: 20; [M-H]-
DATE: 2023.05.02
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY
CH$NAME: Acid Red 337
CH$NAME: DTXSID2044713
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C17H12F3N3O4S
CH$EXACT_MASS: 411.0500612242
CH$SMILES: NC1=CC=C2C=C(C=C(O)C2=C1/N=N/C1=CC=CC=C1C(F)(F)F)S(O)(=O)=O
CH$IUPAC: InChI=1S/C17H12F3N3O4S/c18-17(19,20)11-3-1-2-4-13(11)22-23-16-12(21)6-5-9-7-10(28(25,26)27)8-14(24)15(9)16/h1-8,24H,21H2,(H,25,26,27)/b23-22+
CH$LINK: CAS
67786-14-5
CH$LINK: INCHIKEY
DIAXRUOBYBLEJE-GHVJWSGMSA-N
CH$LINK: PUBCHEM
CID:23668542
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 20
MS$FOCUSED_ION: PRECURSOR_M/Z 410.0427847725
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0
PK$SPLASH: splash10-0ik9-1160900000-f1cf69fbe7f0bc9f31a5
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
79.957363 12.019616 120
168.032911 19.494567 194
186.043476 1.492209 14
237.010127 3.19246 31
248.997551 8.966932 89
250.005376 57.079934 570
250.064686 2.353816 23
250.091175 1.211236 12
264.007348 1.186708 11
330.08597 1.133139 11
342.02418 1.41209 14
410.042785 99.999998 999
//