ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP007270
RECORD_TITLE: HEPTYL (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$NAME: HEPTYL (3S)-3-HYDROXY-5-METHOXYPENTANOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₃H₂₆O₄
CH$EXACT_MASS: 246.18311
CH$SMILES: CCCCCCCOC(=O)CC([H])(O)CCOC
CH$IUPAC: InChI=1S/C13H26O4/c1-3-4-5-6-7-9-17-13(15)11-12(14)8-10-16-2/h12,14H,3-11H2,1-2H3/t12-/m0/s1
CH$LINK: INCHIKEY YFELLKLSWXVTKU-LBPRGKRZSA-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$SPLASH: splash10-052n-9300000000-d52814e15cf0e3b7171a
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
  39 6 60
  40 2.7 27
  41 34.2 342
  42 2.91 29
  43 57 570
  44 6 60
  45 91.1 911
  53 0.27 3
  54 6 60
  55 34.2 342
  56 48.1 481
  57 8.99 90
  58 18.1 181
  59 6.4 64
  60 19.8 198
  61 0.94 9
  67 2 20
  68 7.7 77
  69 12.4 124
  70 3.29 33
  71 31.6 316
  72 6.4 64
  73 4 40
  81 0.44 4
  82 2 20
  83 5.7 57
  84 38 380
  85 1.51 15
  86 7 70
  87 16.1 161
  88 2 20
  89 99.99 999
  90 4.4 44
  91 6 60
  92 4.7 47
  96 0.23 2
  97 29.1 291
  98 41.8 418
  99 22.8 228
  100 1.71 17
  101 13.1 131
  102 27.8 278
  103 5.7 57
  104 0.23 2
  112 3.7 37
  113 35.4 354
  114 5 50
  115 0.77 8
  116 59.5 595
  117 27.8 278
  118 2 20
  122 0.34 3
  127 2.3 23
  129 34.2 342
  130 32.9 329
  131 8.23 82
  132 4.7 47
  149 8 80
  186 13.7 137
  187 0.27 3
  227 2.3 23
  246 2.7 27
//