MassBank Record: MSBNK-EPA-ENTACT_AGILENT000337
ACCESSION: MSBNK-EPA-ENTACT_AGILENT000337
RECORD_TITLE: Acid Yellow 11; ESI-QTOF; MS2; CE: 40; [M-H]-
DATE: 2023.05.02
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY
CH$NAME: Acid Yellow 11
CH$NAME: DTXSID5047451
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C16H14N4O4S
CH$EXACT_MASS: 358.0735756954
CH$SMILES: CC1=NN(C2C=CC(=CC=2)S(O)(=O)=O)C(=O)C1/N=N/C1C=CC=CC=1
CH$IUPAC: InChI=1S/C16H14N4O4S/c1-11-15(18-17-12-5-3-2-4-6-12)16(21)20(19-11)13-7-9-14(10-8-13)25(22,23)24/h2-10,15H,1H3,(H,22,23,24)/b18-17+
CH$LINK: CAS
6359-82-6
CH$LINK: INCHIKEY
OILFJMYLWASPJD-ISLYRVAYSA-N
CH$LINK: PUBCHEM
CID:23675339
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$FOCUSED_ION: PRECURSOR_M/Z 357.0662992437
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0
PK$SPLASH: splash10-0a5i-4890000000-cdf274adebbd1819486e
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
79.957363 15.066564 150
80.965188 57.495411 574
90.034923 1.991882 19
92.051264 2.046831 20
106.028495 1.922526 19
117.043142 7.193047 71
118.029837 1.761889 17
121.053312 3.424505 34
132.032911 1.25419 12
134.024752 5.755221 57
141.04517 2.303978 23
144.045487 9.035168 90
145.05197 1.102486 11
155.988663 8.558586 85
169.991737 3.926479 39
170.999562 1.512461 15
172.064211 3.907655 39
173.05946 2.543771 25
180.996488 1.560479 15
181.9996 1.235496 12
184.006697 5.157562 51
185.015212 29.145944 291
197.986652 46.425053 463
208.007387 100.000001 999
208.060189 1.560357 15
209.01387 4.605398 46
210.010461 2.471897 24
222.981901 3.276839 32
236.013535 15.626442 156
237.02136 13.889292 138
277.109485 2.434802 24
//