ACCESSION: MSBNK-EPA-ENTACT_AGILENT000169
RECORD_TITLE: p-Xylenol blue; ESI-QTOF; MS2; CE: 10; [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 10

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$SPLASH: splash10-03di-0000900000-a376abb3d5baf19db7f4
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  289.052906 9.763263 97
  315.137956 2.417778 24
  411.126071 99.999997 999
//