ACCESSION: MSBNK-EPA-ENTACT_AGILENT000171
RECORD_TITLE: p-Xylenol blue; ESI-QTOF; MS2; CE: 20; [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 20

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$SPLASH: splash10-03dr-0194800000-9106c1b4469a1afc1bfd
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  121.064791 1.004786 10
  137.059706 9.408941 93
  153.000477 6.90609 68
  208.088266 3.116629 31
  225.091006 1.162198 11
  227.052512 2.255351 22
  240.114481 1.061408 10
  243.047427 1.249832 12
  271.042341 1.292412 12
  289.052906 92.352351 922
  289.110421 1.710341 17
  301.158692 1.103851 11
  315.137956 34.542797 345
  329.153606 2.245172 22
  330.161431 8.902444 88
  411.126071 99.999996 999
//