ACCESSION: MSBNK-EPA-ENTACT_AGILENT001260
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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40

MS$FOCUSED_ION: PRECURSOR_M/Z 439.1081640574
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-0a4i-1912000000-16f691b620d420b3bff0
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  79.957363 11.147553 111
  80.965188 1.144682 11
  155.988663 99.999998 999
  156.036282 2.775806 27
  156.056721 1.614546 16
  170.99822 3.297776 32
  184.006697 2.048901 20
  239.081949 1.773287 17
  240.07785 1.262067 12
  260.025421 2.00275 20
  274.041071 1.75848 17
  275.048896 3.342869 33
  289.02816 3.445922 34
  303.04381 15.409774 153
  304.039059 4.693764 46
  316.039059 1.934015 19
  317.092514 1.638935 16
  360.122789 1.183664 11
  380.047241 1.917458 19
  381.055066 1.49809 14
  395.070716 2.785947 27
  396.065965 1.231607 12
  423.076864 6.628834 66
//