ACCESSION: MSBNK-EPA-ENTACT_AGILENT002357
RECORD_TITLE: 2',4',5'-Trihydroxybutyrophenone; ESI-QTOF; MS2; CE: 40; [M-H]-
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: 2',4',5'-Trihydroxybutyrophenone
CH$NAME: DTXSID2026232
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₀H₁₂O₄
CH$EXACT_MASS: 196.073558872
CH$SMILES: CCCC(=O)C1=CC(O)=C(O)C=C1O
CH$IUPAC: InChI=1S/C10H12O4/c1-2-3-7(11)6-4-9(13)10(14)5-8(6)12/h4-5,12-14H,2-3H2,1H3
CH$LINK: CAS 1421-63-2
CH$LINK: INCHIKEY SRUQARLMFOLRDN-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:15008

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$FOCUSED_ION: PRECURSOR_M/Z 195.0662824203
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-00dj-9600000000-ec521fa0d07e1481df64
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  39.024024 2.775231 27
  41.003288 31.267406 312
  49.008374 5.142211 51
  51.024024 48.899643 488
  53.003288 2.681819 26
  53.039674 1.656294 16
  55.018938 7.967775 79
  65.003288 2.426775 24
  67.018938 15.277921 152
  68.998203 5.580355 55
  69.034588 13.951726 139
  79.018938 15.674641 156
  81.034588 2.081387 20
  82.006028 3.00761 30
  83.013853 3.118564 31
  95.013853 94.080219 939
  95.050238 2.088177 20
  96.021678 1.238804 12
  97.029503 2.091137 20
  97.065888 2.252727 22
  107.013853 33.348812 333
  108.021678 1.415377 14
  123.008768 100.000003 999
  123.045153 1.36559 13
  124.016593 33.190981 331
  125.024418 5.124119 51
  137.024418 2.432286 24
  151.003682 13.266731 132
  152.011507 2.382102 23
  166.027157 2.832109 28
//