ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP011335
RECORD_TITLE: DL-MANDERIC ACID; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: YAMAMOTO M, DEP. CHEMISTRY, FAC. SCIENCE, NARA WOMEN'S UNIV.
LICENSE: CC BY-NC-SA

CH$NAME: DL-MANDERIC ACID
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₈H₈O₃
CH$EXACT_MASS: 152.04734
CH$SMILES: OC(=O)C(O)c(c1)cccc1
CH$IUPAC: InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)
CH$LINK: INCHIKEY IWYDHOAUDWTVEP-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID6023234

AC$INSTRUMENT: HITACHI RMU-6M
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 70 eV

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-056r-9500000000-14cb57f84409d9c91d01
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  26 1.6 16
  27 6 60
  28 3.9 39
  29 7 70
  37 1.3 13
  38 2.9 29
  39 8.4 84
  44 2.4 24
  45 3.5 35
  49 1.1 11
  50 9.1 91
  51 20.9 209
  52 5.6 56
  53 3.9 39
  61 1.2 12
  62 2.2 22
  63 4.2 42
  64 1.5 15
  65 0.6 6
  74 2.7 27
  75 2.4 24
  76 1.8 18
  77 48.5 485
  78 8.9 89
  79 62.4 624
  80 5.4 54
  89 3.5 35
  90 6 60
  91 2 20
  105 9.1 91
  106 4.2 42
  107 99.99 999
  108 10 100
  109 0.6 6
  152 10.8 108
  153 1 10
//