ACCESSION: MSBNK-EPA-ENTACT_AGILENT002175
RECORD_TITLE: 1,2,3-Hexanetriol; ESI-QTOF; MS2; CE: 10; [M-H]-
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: 1,2,3-Hexanetriol
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₆H₁₄O₃
CH$EXACT_MASS: 134.0942943135
CH$SMILES: CCCC(O)C(O)CO
CH$IUPAC: InChI=1S/C6H14O3/c1-2-3-5(8)6(9)4-7/h5-9H,2-4H2,1H3
CH$LINK: CAS 90325-47-6
CH$LINK: INCHIKEY XYXCXCJKZRDVPU-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:2724429

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 10

MS$FOCUSED_ION: PRECURSOR_M/Z 133.0870178618
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-0udi-3900000000-4771894fd709c542fbdd
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  58.006028 2.042479 20
  59.013853 30.587726 305
  71.050238 1.052177 10
  85.065888 1.988128 19
  101.060803 99.999997 999
  101.097189 1.777002 17
  113.060803 3.141654 31
  133.087018 1.385889 13
//