ACCESSION: MSBNK-RIKEN_NPDepo-CB000232
RECORD_TITLE: 7-O-acetyldaphnoretin; LC-ESI-QQQ; MS; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant, Coumarins

CH$NAME: 7-O-acetyldaphnoretin
CH$COMPOUND_CLASS: Benzopyranoids
CH$FORMULA: C₂₁H₁₄O₈
CH$EXACT_MASS: 394.3409
CH$SMILES: COc1cc2cc(Oc3ccc4ccc(=O)oc4c3)c(=O)oc2cc1OC(C)=O
CH$IUPAC: InChI=1S/C21H14O8/c1-11(22)26-18-10-16-13(7-17(18)25-2)8-19(21(24)29-16)27-14-5-3-12-4-6-20(23)28-15(12)9-14/h3-10H,1-2H3
CH$LINK: CAS 17064-09-4
CH$LINK: INCHIKEY JGZOXTSCOZGQNQ-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:1269245

AC$INSTRUMENT: ABSciex API3200 LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0007-0009000100-e793f401539fb9184c7c
PK$NUM_PEAK: 104
PK$PEAK: m/z int. rel.int.
  141.8000 143848.9688 46
  352.3000 217918.7969 70
  352.4000 517359.5625 168
  352.5000 850222.0625 276
  352.6000 705921.3125 229
  352.7000 806412.5000 262
  352.8000 1846777.2500 602
  352.9000 1020040.5625 332
  353.0000 812283.8125 264
  353.1000 693275.3125 225
  353.2000 605204.5000 196
  353.3000 506294.2500 164
  353.4000 226048.4219 72
  353.5000 226500.0625 73
  353.6000 170496.0469 54
  353.8000 155140.1094 49
  353.9000 101620.1641 32
  354.0000 171173.5313 54
  354.1000 131428.7344 41
  354.2000 67972.5938 21
  354.3000 108394.8359 34
  354.4000 81521.9531 25
  394.2000 157172.5313 50
  394.3000 525940.8125 170
  394.4000 1599727.1250 521
  394.5000 2722291.5000 888
  394.6000 2809684.5000 917
  394.7000 3007279.0000 981
  394.8000 3007730.7500 982
  394.9000 3009763.0000 982
  395.0000 3059444.2500 999
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  436.5000 75650.5625 23
  788.2000 237565.3594 76
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  788.4000 552362.0625 179
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  788.6000 734600.8750 239
  788.7000 727148.6875 236
  788.8000 629819.1875 204
  788.9000 679048.5000 220
  789.0000 566137.2500 184
  789.1000 418900.9063 135
  789.2000 300118.2188 97
  789.3000 273019.5313 88
  789.4000 321797.1875 104
  789.5000 217015.5156 69
  789.6000 272342.0625 88
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  789.8000 336024.0313 108
  789.9000 300795.6875 97
  790.0000 328571.7813 106
  790.1000 167786.1719 53
  790.2000 147010.5000 47
  790.3000 97781.1797 30
  790.4000 90780.6797 28
  790.5000 84006.0078 26
  790.6000 97781.1797 30
  790.7000 126009.0000 40
  790.8000 118556.8594 37
  791.0000 97781.1797 30
  791.1000 119008.5000 37
  791.2000 90554.8594 28
  805.3000 104781.6875 33
  805.5000 118782.6797 37
  805.6000 111556.3516 35
  805.7000 97103.7109 30
  805.8000 167560.3750 53
  806.0000 97329.5313 30
  806.3000 69553.3594 21
  1182.8000 70005.0078 21
  1183.1000 70005.0078 21
//