MassBank Record: JP002421

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(3R,6S)-3-HYDROXY-6-METHYL-7-OCTENOIC ACID; EI-B; MS

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: JP002421
RECORD_TITLE: (3R,6S)-3-HYDROXY-6-METHYL-7-OCTENOIC ACID; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: ITO S, DEPT. OF CHEM., TOHOKU UNIV.
LICENSE: CC BY-NC-SA

CH$NAME: (3R,6S)-3-HYDROXY-6-METHYL-7-OCTENOIC ACID
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C9H16O3
CH$EXACT_MASS: 172.10993999999999459760147146880626678466796875
CH$SMILES: C=CC([H])(C)CCC([H])(O)CC(O)=O
CH$IUPAC: InChI=1S/C9H16O3/c1-3-7(2)4-5-8(10)6-9(11)12/h3,7-8,10H,1,4-6H2,2H3,(H,11,12)/t7-,8-/m1/s1
CH$LINK: INCHIKEY SEQZGKLDVAFWFH-HTQZYQBOSA-N

AC$INSTRUMENT: HITACHI M-52
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 13.5 eV

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-014j-9700000000-aff79dea0f5b4f96d8b6
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  43 6.8 68
  56 17.1 171
  68 17.1 171
  69 3.71 37
  70 2 20
  71 11.4 114
  80 2 20
  83 1.4 14
  84 2 20
  86 3.1 31
  89 37.1 371
  92 0.43 4
  94 10.3 103
  95 99.99 999
  98 5.1 51
  99 0.2 2
  102 40 400
  108 15.7 157
  109 2.9 29
  111 0.37 4
  112 5.1 51
  115 94.3 943
  122 2.9 29
  125 0.43 4
  126 2.6 26
  136 5.7 57
  154 6 60
//