ACCESSION: MSBNK-EPA-ENTACT_AGILENT002356
RECORD_TITLE: 2',4',5'-Trihydroxybutyrophenone; ESI-QTOF; MS2; CE: 20; [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 20

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$SPLASH: splash10-002b-1900000000-c8636e05f9ac31e1f543
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  41.003288 5.048367 50
  51.024024 5.325285 53
  53.039674 2.396438 23
  55.018938 2.097319 20
  67.018938 1.499083 14
  69.034588 5.399246 53
  79.018938 7.133328 71
  81.034588 5.907146 59
  83.013853 3.468966 34
  95.013853 24.334657 243
  95.050238 1.048427 10
  96.021678 1.269907 12
  97.029503 5.884465 58
  97.065888 5.234243 52
  107.013853 22.009291 219
  109.065888 1.005797 10
  111.081539 1.88258 18
  121.065888 1.236658 12
  122.037328 2.216615 22
  123.008768 20.22234 202
  123.081539 2.315932 23
  124.016593 40.197481 401
  125.024418 78.639316 785
  125.060803 5.123881 51
  151.003682 39.802631 397
  151.076453 1.687153 16
  152.011507 15.041914 150
  153.055718 2.152687 21
  166.027157 23.743893 237
  167.071368 1.5378 15
  177.055718 2.151853 21
  195.066282 99.999999 999
//