ACCESSION: MSBNK-EPA-ENTACT_AGILENT002080
RECORD_TITLE: C.I. Acid Orange 3; ESI-QTOF; MS2; CE: 40; [M-H]-
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: C.I. Acid Orange 3
CH$NAME: DTXSID1021081
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₈H₁₄N₄O₇S
CH$EXACT_MASS: 430.0583195623
CH$SMILES: [O-][N+](=O)C1=CC(=C(C=C1)NC1=CC(=C(C=C1)NC1C=CC=CC=1)S(O)(=O)=O)[N+]([O-])=O
CH$IUPAC: InChI=1S/C18H14N4O7S/c23-21(24)14-7-9-15(17(11-14)22(25)26)20-13-6-8-16(18(10-13)30(27,28)29)19-12-4-2-1-3-5-12/h1-11,19-20H,(H,27,28,29)
CH$LINK: CAS 6373-74-6
CH$LINK: INCHIKEY OMOSYYVYEGXVHK-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:5284435

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$FOCUSED_ION: PRECURSOR_M/Z 429.0510431106
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-001j-1019200000-e320747d2fde19e27e0d
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
  45.993452 2.036656 20
  79.957363 31.111174 310
  80.965188 13.978107 139
  102.022347 1.239577 12
  166.025815 1.181011 11
  195.056386 1.216148 12
  200.04655 1.341037 13
  211.050649 1.284623 12
  226.039081 2.435564 24
  227.03632 1.335285 13
  228.041465 1.04466 10
  240.041465 2.873819 28
  247.030172 1.965287 19
  256.036379 2.835455 28
  256.100597 2.023257 20
  257.108422 3.133638 31
  258.103671 1.049646 10
  263.025777 1.706427 17
  272.095512 2.839448 28
  273.033936 4.54331 45
  273.090761 2.445688 24
  284.082936 2.743912 27
  285.090761 3.029331 30
  286.098586 1.106558 11
  289.028851 1.680993 16
  289.098251 1.695911 16
  289.9996 2.417563 24
  300.07785 7.845436 78
  301.085675 12.271854 122
  302.0935 19.830029 198
  303.088749 1.376973 13
  313.071762 1.706004 17
  315.088749 2.847999 28
  316.072765 1.093231 10
  317.08059 1.060407 10
  318.088415 10.570416 105
  319.09624 1.784789 17
  319.998279 2.486122 24
  324.057412 1.067863 10
  325.065237 3.871496 38
  329.068014 2.560018 25
  331.083664 40.595292 405
  332.091489 1.361339 13
  335.049587 2.281182 22
  336.057412 21.032825 210
  337.001019 1.192696 11
  337.059186 8.931534 89
  341.060151 4.711812 47
  347.078578 12.043256 120
  348.044836 3.91584 39
  349.052661 12.889974 128
  349.094229 8.47714 84
  352.052326 4.315645 43
  353.056128 1.016114 10
  365.047575 9.005845 89
  366.0554 1.03768 10
  381.04249 2.168038 21
  382.050315 100.000002 999
  383.05814 8.340642 83
  395.045564 69.881116 698
  396.053389 1.297572 12
  398.045229 10.348007 103
  399.053054 4.131946 41
  411.040478 61.326416 612
  412.048303 9.494441 94
  429.051043 26.746452 267
//