ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP007229
RECORD_TITLE: 4-METHYLBENZOIC ACID (ALPHA-13C); EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: ENDO K, PHARMACEUTICAL INST., TOHOKU UNIV.
LICENSE: CC BY-NC-SA

CH$NAME: 4-METHYLBENZOIC ACID (ALPHA-13C)
CH$NAME: P-ATOLUIC ACID (ALPHA-13C)
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₈H₈O₂
CH$EXACT_MASS: 136.05243
CH$SMILES: [13CH3]c(c1)ccc(c1)C(O)=O
CH$IUPAC: InChI=1S/C8H8O2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H,9,10)/i1+1
CH$LINK: INCHIKEY LPNBBFKOUUSUDB-OUBTZVSYSA-N
CH$LINK: PUBCHEM CID:66995402

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$SPLASH: splash10-0006-9200000000-27450a78d9322f49ea41
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  18 5.5 55
  28 1.4 14
  39 4.9 49
  41 0.28 3
  51 3 30
  53 1.6 16
  63 2.9 29
  64 0.16 2
  65 19.2 192
  66 1.8 18
  77 4.5 45
  79 0.16 2
  89 6.9 69
  90 6.9 69
  91 99.99 999
  92 1.61 16
  107 4.5 45
  108 1.5 15
  119 5.9 59
  120 5.22 52
  121 5.5 55
  122 3.6 36
  136 7.3 73
  137 6.21 62
  138 6.3 63
  139 5.9 59
//