ACCESSION: MSBNK-EPA-ENTACT_AGILENT002176
RECORD_TITLE: 1,2,3-Hexanetriol; ESI-QTOF; MS2; CE: 20; [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 20

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$SPLASH: splash10-0pb9-9300000000-a67a130c73247a191fce
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  29.003288 2.385777 23
  31.018938 2.448561 24
  41.003288 4.604821 46
  43.018938 12.203629 121
  44.998203 1.3776 13
  53.039674 1.008944 10
  55.018938 3.931301 39
  56.998203 1.86682 18
  57.034588 2.695385 26
  58.006028 21.109156 210
  59.013853 100.000004 999
  65.039674 1.197811 11
  68.998203 3.445134 34
  71.013853 7.257972 72
  71.050238 9.016749 90
  73.008374 1.578018 15
  73.029503 10.026515 100
  81.034588 5.677215 56
  83.050238 6.073698 60
  85.065888 8.264594 82
  97.065888 1.246455 12
  99.045153 6.877902 68
  101.060803 79.896855 798
  101.097189 1.256203 12
  113.060803 1.456917 14
//