ACCESSION: MSBNK-EPA-ENTACT_AGILENT000170
RECORD_TITLE: p-Xylenol blue; ESI-QTOF; MS2; CE: 40; [M+H]+
DATE: 2023.05.02
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: p-Xylenol blue
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₃H₂₂O₅S
CH$EXACT_MASS: 410.1187945433
CH$SMILES: CC1C=C(O)C(C)=CC=1C1(OS(=O)(=O)C2C=CC=CC1=2)C1C=C(C)C(O)=CC=1C
CH$IUPAC: InChI=1S/C23H22O5S/c1-13-11-20(24)15(3)9-18(13)23(19-10-16(4)21(25)12-14(19)2)17-7-5-6-8-22(17)29(26,27)28-23/h5-12,24-25H,1-4H3
CH$LINK: CAS 125-31-5
CH$LINK: INCHIKEY MGUKYHHAGPFJMC-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:67172

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$FOCUSED_ION: PRECURSOR_M/Z 411.126070995
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-014i-0339000000-d83323d3ff273ec6368d
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  69.033491 2.043435 20
  77.038577 1.091474 10
  81.069877 3.072629 30
  109.064791 2.966772 29
  121.064791 3.420708 34
  137.059706 22.181829 221
  153.000477 8.601887 85
  165.069877 1.300683 12
  179.085527 3.427961 34
  181.064791 1.434412 14
  182.072616 3.505514 35
  194.072616 1.007238 10
  208.088266 6.917334 69
  209.096091 3.296266 32
  210.067531 2.11858 21
  224.083181 1.441864 14
  225.091006 2.833084 28
  227.052512 2.373467 23
  243.047427 1.112052 11
  245.096091 1.643366 16
  257.096091 1.370404 13
  259.111742 1.679152 16
  271.111742 2.765748 27
  272.119567 2.588943 25
  273.127392 1.079441 10
  282.103916 3.565613 35
  285.091006 2.062672 20
  286.135217 2.617095 26
  287.143042 1.606977 16
  289.052906 3.204597 32
  297.127392 3.556125 35
  299.106656 4.204596 42
  300.114481 12.833609 128
  313.158692 1.960224 19
  314.130131 1.294343 12
  315.137956 100.000004 999
  329.153606 1.920573 19
  381.079121 1.207394 12
//