ACCESSION: MSBNK-EPA-ENTACT_AGILENT000244
RECORD_TITLE: C.I.Disperse Yellow 42; ESI-QTOF; MS2; CE: 40; [M-H]-
DATE: 2023.05.02
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: C.I.Disperse Yellow 42
CH$NAME: DTXSID8052148
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₈H₁₅N₃O₄S
CH$EXACT_MASS: 369.0783267199
CH$SMILES: [O-][N+](=O)C1=CC(=CC=C1NC1C=CC=CC=1)S(=O)(=O)NC1C=CC=CC=1
CH$IUPAC: InChI=1S/C18H15N3O4S/c22-21(23)18-13-16(26(24,25)20-15-9-5-2-6-10-15)11-12-17(18)19-14-7-3-1-4-8-14/h1-13,19-20H
CH$LINK: CAS 5124-25-4
CH$LINK: INCHIKEY BBFRYSKTTHYWQZ-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:21201

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$FOCUSED_ION: PRECURSOR_M/Z 368.0710502682
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-014l-5931000000-d81bdfb0f690f7cf01bb
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  41.003288 1.208629 12
  45.993452 17.373006 173
  63.962449 1.972984 19
  90.034923 1.336977 13
  91.018938 2.564842 25
  91.042748 42.949603 429
  92.050573 99.999998 999
  92.084278 2.41489 24
  92.108088 1.333978 13
  116.050573 3.562932 35
  122.024752 6.534891 65
  142.066223 1.113729 11
  144.045487 1.030751 10
  153.057746 1.737996 17
  154.065571 3.293361 32
  155.004648 2.736262 27
  164.050573 3.32471 33
  165.058398 59.573586 595
  165.103337 1.018704 10
  166.066223 87.626093 875
  166.111162 1.905431 19
  167.062163 5.090238 50
  170.061137 3.493346 34
  180.069297 4.267734 42
  181.054003 27.890252 278
  182.060486 4.416774 44
  183.068962 13.391259 133
  192.056721 2.307069 23
  195.056386 4.413298 44
  197.072037 44.786236 447
  198.056052 1.9494 19
  199.063877 1.002873 10
  211.051301 27.927799 278
  212.059126 8.881356 88
  246.092438 1.199383 11
  254.084947 2.227072 22
  255.092772 7.409828 74
  256.100597 5.980485 59
  257.108422 9.58933 95
  258.103671 2.357296 23
  259.087687 1.100613 10
  268.088021 4.517979 45
  270.103671 7.0013 69
  271.075111 1.472365 14
  273.103337 11.322103 113
  274.111162 3.577701 35
  284.082936 1.345973 13
  285.090761 1.01547 10
  286.098586 29.645318 296
  321.070322 34.342111 343
  337.065237 1.035397 10
  350.060486 4.266812 42
  368.07105 2.290954 22
//