ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP009529
RECORD_TITLE: PIPERONYLIC ACID-2,2-D2; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: NARA WOMEN'S UNIVERSITY
LICENSE: CC BY-NC-SA

CH$NAME: PIPERONYLIC ACID-2,2-D2
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₈H₆O₄
CH$EXACT_MASS: 166.02661
CH$SMILES: OC(=O)c(c2)cc(O1)c(c2)OC([2H])([2H])1
CH$IUPAC: InChI=1S/C8H6O4/c9-8(10)5-1-2-6-7(3-5)12-4-11-6/h1-3H,4H2,(H,9,10)/i4D2
CH$LINK: INCHIKEY VDVJGIYXDVPQLP-APZFVMQVSA-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$SPLASH: splash10-014i-4900000000-cef5628d095e3f32ecfd
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
  18 1 10
  26 1 10
  28 5.2 52
  29 1.9 19
  30 4.2 42
  31 1.7 17
  32 1 10
  37 4 40
  38 5.8 58
  39 6 60
  40 3 30
  41 2 20
  45 3.6 36
  49 1 10
  50 4.8 48
  51 6.5 65
  52 4.2 42
  53 7.3 73
  54 1.8 18
  55 1 10
  56 1 10
  57 1 10
  60 1 10
  60.5 2.2 22
  61 5.3 53
  62 13.6 136
  63 26 260
  64 4.4 44
  65 2.2 22
  66 5.1 51
  67 10.7 107
  68 2 20
  69 2.2 22
  69.5 1 10
  70 5.2 52
  74 1.5 15
  74.5 11.5 115
  75 1.5 15
  79 3.1 31
  80 1 10
  82 2.5 25
  83 1 10
  84 2.3 23
  91 11.2 112
  92 1.6 16
  119 16.5 165
  120 4.2 42
  121 1.6 16
  123 14.3 143
  124 4.5 45
  151 41.3 413
  152 4.3 43
  165 12.8 128
  166 97 970
  167 35 350
  168 99.99 999
  169 13.8 138
  170 1.5 15
  172 4.5 45
//