ACCESSION: MSBNK-EPA-ENTACT_AGILENT001257
RECORD_TITLE: Acid Orange 156; ESI-QTOF; MS2; CE: 40; [M+H]+
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: Acid Orange 156
CH$NAME: DTXSID7044718
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₁H₂₀N₄O₅S
CH$EXACT_MASS: 440.1154405091
CH$SMILES: CC1=CC(/N=N/C2C=CC(=CC=2)OC)=C(C=C1/N=N/C1C=CC(=CC=1)S(O)(=O)=O)OC
CH$IUPAC: InChI=1S/C21H20N4O5S/c1-14-12-20(25-23-15-4-8-17(29-2)9-5-15)21(30-3)13-19(14)24-22-16-6-10-18(11-7-16)31(26,27)28/h4-13H,1-3H3,(H,26,27,28)/b24-22+,25-23+
CH$LINK: CAS 68555-86-2
CH$LINK: INCHIKEY DTRJDURRPWBDEY-BQASJOSNSA-N
CH$LINK: PUBCHEM CID:23703979

AC$INSTRUMENT: N/A
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40

MS$FOCUSED_ION: PRECURSOR_M/Z 441.1227169608
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-0a6r-5920000000-2ce44965d10ba2193373
PK$NUM_PEAK: 104
PK$PEAK: m/z int. rel.int.
  39.022927 1.330519 13
  44.979347 1.351733 13
  51.022927 3.313361 33
  63.022927 1.527384 15
  64.030752 1.984105 19
  65.038577 7.696919 76
  67.054227 1.331465 13
  75.022927 1.304048 13
  77.038577 99.999999 999
  77.070939 1.979638 19
  77.086886 1.149048 11
  79.054227 13.061341 130
  80.049476 1.463779 14
  81.033491 2.442764 24
  81.057301 1.452309 14
  89.038577 1.767373 17
  90.046402 5.14596 51
  91.054227 5.754181 57
  92.025666 20.531267 205
  92.049476 10.99076 109
  93.033491 1.156465 11
  93.054621 1.751195 17
  93.069877 2.81946 28
  94.065126 3.401096 33
  95.049141 5.263835 52
  102.09134 1.32409 13
  105.033491 17.034065 170
  106.041316 3.408459 34
  106.065126 3.052997 30
  107.012756 1.40527 14
  107.049141 77.37579 772
  107.085527 1.370793 13
  108.04439 10.218154 102
  109.028406 13.475682 134
  109.063449 1.024301 10
  120.043048 3.95587 39
  120.055624 2.47463 24
  121.050873 3.950769 39
  121.063449 2.877115 28
  122.06004 51.764949 517
  123.066523 8.032143 80
  133.036959 6.753827 67
  133.050873 11.879319 118
  134.06004 12.011662 119
  135.055289 2.990606 29
  135.067865 7.510665 75
  136.07569 21.334871 213
  150.054955 1.859165 18
  153.069225 1.46715 14
  154.065126 1.466627 14
  156.995391 21.063342 210
  166.065816 1.19366 11
  167.072299 2.112576 21
  179.061065 1.478042 14
  180.067548 6.151124 61
  181.075373 7.009726 70
  182.083198 3.71465 37
  183.088995 1.006819 10
  184.005599 3.142826 31
  192.067548 1.203516 12
  193.075373 8.795754 87
  194.083198 10.117676 101
  195.091023 3.078467 30
  196.084244 1.289829 12
  196.098848 1.399146 13
  197.070287 1.399866 13
  198.078764 1.798292 17
  209.070287 9.425621 94
  210.078112 6.670724 66
  211.085938 2.09577 20
  212.093763 1.373129 13
  213.101588 1.444224 14
  214.086255 1.215744 12
  222.067531 1.154687 11
  223.083909 1.417812 14
  224.090392 1.302661 13
  225.101588 3.091322 30
  226.073679 3.091351 30
  236.081838 2.169371 21
  238.097488 2.271562 22
  240.089329 1.275215 12
  241.096502 24.08821 240
  247.016498 1.132767 11
  255.112152 2.803159 28
  256.119977 21.985759 219
  261.033491 1.257591 12
  262.039974 2.612703 26
  263.047799 1.905058 19
  274.039974 3.249852 32
  275.047799 1.987808 19
  276.056314 1.182416 11
  277.063449 1.739207 17
  289.027063 1.503026 15
  290.036231 5.415373 54
  291.042713 4.844762 48
  302.023003 1.379904 13
  304.037962 1.208165 12
  305.058363 6.054586 60
  318.053612 9.845854 98
  345.134602 3.219539 32
  411.075767 1.364356 13
  425.091417 20.367886 203
  426.099242 1.043498 10
  441.122717 1.836042 18
//