ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP011072
RECORD_TITLE: CITRACONIC 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$NAME: CITRACONIC ACID
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₅H₆O₄
CH$EXACT_MASS: 130.02661
CH$SMILES: OC(=O)C=C(C)C(O)=O
CH$IUPAC: InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2-
CH$LINK: CAS 498-23-7
CH$LINK: INCHIKEY HNEGQIOMVPPMNR-IHWYPQMZSA-N

AC$INSTRUMENT: HITACHI M-80
AC$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$SPLASH: splash10-000i-9300000000-e6df22429c37d2a7f548
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  15 1.49 15
  18 1.11 11
  26 1.8 18
  27 4.1 41
  28 1.23 12
  29 6.38 64
  31 1.86 19
  37 9.13 91
  38 17.95 180
  39 89.81 898
  40 31.44 314
  41 33.79 338
  42 6.82 68
  43 12.37 124
  44 2.08 21
  45 25.71 257
  46 1.38 14
  53 7.32 73
  55 3.45 35
  56 2.08 21
  57 2.79 28
  58 2.13 21
  66 2.35 24
  67 7.46 75
  68 55.32 553
  69 13.96 140
  71 9.21 92
  83 1.37 14
  84 14.16 142
  85 16.97 170
  86 99.99 999
  87 5.49 55
  96 1.11 11
  112 2.8 28
  113 91.47 915
  131 73.58 736
  132 4.1 41
//