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MassBank Record: JP002455

(2S,3S)-1,4-BIS(BENZYLOXY)-2,3-BUTANEDIOL; EI-B; MS

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

ACCESSION: JP002455
RECORD_TITLE: (2S,3S)-1,4-BIS(BENZYLOXY)-2,3-BUTANEDIOL; 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$NAME: (2S,3S)-1,4-BIS(BENZYLOXY)-2,3-BUTANEDIOL
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C18H22O4
CH$EXACT_MASS: 302.15181
CH$SMILES: c(c2)ccc(c2)COCC([H])(O)C([H])(O)COCc(c1)cccc1
CH$IUPAC: InChI=1S/C18H22O4/c19-17(13-21-11-15-7-3-1-4-8-15)18(20)14-22-12-16-9-5-2-6-10-16/h1-10,17-20H,11-14H2/t17-,18-/m0/s1
CH$LINK: INCHIKEY YAVAVQDYJARRAU-ROUUACIJSA-N
CH$LINK: COMPTOX DTXSID70427043

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$SPLASH: splash10-0btc-5950000000-8f7284b0659b9d782d9a
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  58 1.4 14
  71 4.2 42
  76 3.4 34
  79 0.14 1
  82 5.7 57
  85 3.4 34
  87 1.4 14
  88 0.23 2
  91 73.2 732
  97 4.8 48
  103 1.4 14
  104 5.07 51
  105 2.5 25
  107 99.99 999
  108 9.9 99
  110 0.31 3
  111 3.4 34
  121 2.3 23
  124 3.4 34
  125 0.28 3
  135 1.1 11
  136 1.1 11
  139 3.1 31
  147 0.17 2
  151 4 40
  155 2.5 25
  163 9.9 99
  167 0.34 3
  175 1.1 11
  181 1.4 14
  182 2.8 28
  192 0.17 2
  193 4.8 48
  197 2 20
  206 1.4 14
  207 0.23 2
  211 88.7 887
  212 4 40
  219 1.7 17
//

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