MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP009577
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
//