ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP007266
RECORD_TITLE: HEXYL (3S)-3-HYDROXY-5-METHOXYPENTANOATE; 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$NAME: HEXYL (3S)-3-HYDROXY-5-METHOXYPENTANOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₂H₂₄O₄
CH$EXACT_MASS: 232.16746
CH$SMILES: CCCCCCOC(=O)CC([H])(O)CCOC
CH$IUPAC: InChI=1S/C12H24O4/c1-3-4-5-6-8-16-12(14)10-11(13)7-9-15-2/h11,13H,3-10H2,1-2H3/t11-/m0/s1
CH$LINK: INCHIKEY UHORLCSNXGMRHG-NSHDSACASA-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 25 eV

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-000m-9200000000-4f5ea3b9b182098685ee
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  39 5.9 59
  40 3.2 32
  41 20.9 209
  42 3.3 33
  43 98.3 983
  44 6.1 61
  45 71.3 713
  53 0.18 2
  54 4.8 48
  55 24.3 243
  56 32.2 322
  57 2.09 21
  58 8.4 84
  59 7.2 72
  60 11.8 118
  61 0.86 9
  68 2.9 29
  69 12 120
  70 7.7 77
  71 3.04 30
  72 4.5 45
  73 3.6 36
  81 2.3 23
  82 0.27 3
  83 5.7 57
  84 60 600
  85 35.7 357
  86 0.63 6
  87 19.1 191
  88 1.8 18
  89 99.99 999
  90 0.5 5
  97 22.6 226
  98 33 330
  99 21.7 217
  100 1.29 13
  101 9.3 93
  102 27 270
  103 3.8 38
  112 0.29 3
  113 25.2 252
  114 3.2 32
  115 7.5 75
  116 4.09 41
  117 16.5 165
  129 25.2 252
  130 18.3 183
  131 4.35 44
  214 2.3 23
  233 1.4 14
//