ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP009577
RECORD_TITLE: ORTHO-CRESOLPHTHALEIN; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: HAMAMATSU UNIV. SCHOOL OF MEDICINE
LICENSE: CC BY-NC-SA

CH$NAME: ORTHO-CRESOLPHTHALEIN
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₂H₁₈O₄
CH$EXACT_MASS: 346.12051
CH$SMILES: Oc(c4)c(C)cc(c4)C(O1)(c(c3)cc(C)c(O)c3)c(c2)c(ccc2)C(=O)1
CH$IUPAC: InChI=1S/C22H18O4/c1-13-11-15(7-9-19(13)23)22(16-8-10-20(24)14(2)12-16)18-6-4-3-5-17(18)21(25)26-22/h3-12,23-24H,1-2H3
CH$LINK: INCHIKEY CPBJMKMKNCRKQB-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID9060491

AC$INSTRUMENT: JEOL JMS-AX-505-H
AC$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$SPLASH: splash10-000i-1494000000-823277f980f6385662f8
PK$NUM_PEAK: 111
PK$PEAK: m/z int. rel.int.
  27 1.08 11
  39 2.48 25
  51 2.2 22
  52 1.08 11
  53 1.98 20
  55 1.7 17
  63 1.41 14
  75 1.39 14
  76 5.14 51
  77 10.5 105
  78 2.09 21
  79 3.85 39
  88 1.15 12
  89 1.03 10
  91 1.85 19
  94 1.02 10
  101 2.22 22
  104 5.45 55
  105 3.47 35
  106 1.38 14
  107 5.02 50
  108 1.02 10
  113 3.21 32
  114 1.24 12
  115 2.9 29
  119 3.29 33
  120 1.68 17
  121 1.25 13
  125 1.2 12
  126 1.86 19
  127 1.77 18
  128 2.23 22
  129 1.49 15
  133 1.66 17
  134 2.6 26
  135 16.43 164
  136 2.31 23
  139 2.37 24
  141 1.29 13
  142 1.08 11
  143 2.62 26
  150 1.42 14
  151 1.96 20
  152 5.46 55
  153 3.45 35
  154 1.27 13
  155 2.09 21
  163 1.73 17
  164 3.09 31
  165 10.43 104
  166 2.94 29
  168 3.4 34
  173 4.23 42
  176 1.26 13
  181 3.76 38
  182 1.71 17
  183 1.34 13
  189 2.42 24
  193 1.31 13
  194 3.51 35
  195 10.5 105
  196 2.55 26
  197 1.05 11
  202 3.47 35
  203 1.32 13
  210 1.04 10
  211 11.54 115
  212 2.12 21
  213 2.46 25
  214 2.11 21
  215 4.14 41
  216 1.43 14
  226 3.77 38
  227 2.26 23
  228 2.05 21
  229 1.63 16
  231 1.6 16
  238 1.07 11
  239 35.5 355
  240 7.76 78
  241 2.28 23
  242 1.82 18
  243 1.43 14
  244 2.39 24
  245 1.46 15
  252 1.07 11
  255 3 30
  256 1.49 15
  257 3.02 30
  258 3.31 33
  259 1.45 15
  268 1.07 11
  269 2.1 21
  271 2.73 27
  272 1.49 15
  273 1.32 13
  284 1.17 12
  285 14.96 150
  286 4.28 43
  287 99.99 999
  288 24.59 246
  289 3.72 37
  301 20.05 201
  302 43.68 437
  303 10.42 104
  304 1.47 15
  317 1.18 12
  345 1.3 13
  346 47.76 478
  347 12.97 130
  348 2.08 21
//