MassBank Record: JP009577



 ORTHO-CRESOLPHTHALEIN; EI-B; MS 
Mass Spectrum
Chemical Structure
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ACCESSION: JP009577
RECORD_TITLE: ORTHO-CRESOLPHTHALEIN; EI-B; MS
DATE: 2016.01.19 (2008.10.21, 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 //

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