ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP003539
RECORD_TITLE: MANDELIC 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$NAME: MANDELIC ACID
CH$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$INSTRUMENT: HITACHI RMU-6E
AC$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$SPLASH: splash10-056r-9500000000-47593ebc3aa43ac4c7d5
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  27 5.5 55
  28 2.7 27
  29 6 60
  38 2.1 21
  39 6.8 68
  45 2.4 24
  50 7.5 75
  51 1.91 19
  52 4.5 45
  53 3.7 37
  53.5 1 10
  62 0.16 2
  63 3.4 34
  74 1.7 17
  75 2 20
  76 0.13 1
  77 46.8 468
  78 7.4 74
  79 65.9 659
  80 0.43 4
  89 2.5 25
  90 4.2 42
  91 1.9 19
  105 0.64 6
  106 1.7 17
  107 99.99 999
  108 8.5 85
  109 0.1 1
  152 8 80
//