ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP004589
RECORD_TITLE: 9-(PARA-PHENOXYPHNYL)-2,4-NONADIENOIC ACID; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: HAYASHI A, DEPT. OF CHEMISTRY, FAC. OF SCI. AND TECHNOLOGY, KINKI UNIV.
LICENSE: CC BY-NC-SA

CH$NAME: 9-(PARA-PHENOXYPHNYL)-2,4-NONADIENOIC ACID
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₁H₂₂O₃
CH$EXACT_MASS: 322.15689
CH$SMILES: OC(=O)C=CC=CCCCCc(c2)ccc(c2)Oc(c1)cccc1
CH$IUPAC: InChI=1S/C21H22O3/c22-21(23)13-9-4-2-1-3-6-10-18-14-16-20(17-15-18)24-19-11-7-5-8-12-19/h2,4-5,7-9,11-17H,1,3,6,10H2,(H,22,23)/b4-2+,13-9+
CH$LINK: INCHIKEY XRGBVKNNGJJCAV-SUMSYXJWSA-N

AC$INSTRUMENT: JEOL JMS-HX-100
AC$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$SPLASH: splash10-0089-5932000000-e9da515bac42fac9e184
PK$NUM_PEAK: 73
PK$PEAK: m/z int. rel.int.
  39 9.47 95
  41 12.31 123
  43 3.57 36
  44 3.2 32
  45 2.28 23
  50 2.19 22
  51 14.19 142
  52 2.33 23
  53 4.58 46
  55 5.73 57
  57 3.13 31
  63 2.34 23
  65 8.66 87
  66 3.06 31
  67 5.47 55
  69 2.46 25
  76 2.05 21
  77 46.33 463
  78 7.62 76
  79 6.06 61
  81 2.83 28
  89 4.98 50
  90 5.31 53
  91 14.2 142
  93 2.1 21
  97 3.48 35
  103 3.35 34
  104 2.96 30
  107 18.97 190
  108 2.59 26
  115 19.63 196
  116 25.58 256
  117 9.43 94
  127 2.97 30
  128 5.46 55
  129 7.52 75
  130 2.8 28
  131 4.41 44
  139 2.05 21
  141 4.59 46
  142 3.16 32
  143 3.16 32
  152 2.83 28
  153 4.78 48
  154 3.37 34
  155 7.76 78
  165 2.17 22
  169 3.16 32
  170 12.7 127
  171 2.05 21
  181 4.78 48
  183 99.99 999
  184 19.85 199
  185 2.48 25
  196 20.46 205
  197 6.37 64
  209 38.59 386
  210 9.12 91
  221 4.36 44
  222 2.51 25
  223 2.91 29
  235 8.75 88
  236 8.42 84
  237 2.83 28
  240 35.41 354
  241 6.75 68
  254 2.95 30
  262 2.33 23
  276 2.2 22
  277 5.54 55
  322 71.09 711
  323 18.6 186
  324 2.88 29
//