ACCESSION: MSBNK-RIKEN_NPDepo-CB000239
RECORD_TITLE: Fraxin; 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$NAME: Fraxin
CH$COMPOUND_CLASS: Benzopyranoids
CH$FORMULA: C₁₆H₁₈O₁₀
CH$EXACT_MASS: 370.3159
CH$SMILES: COc1cc2ccc(=O)oc2c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O
CH$IUPAC: InChI=1S/C16H18O10/c1-23-7-4-6-2-3-9(18)25-14(6)15(11(7)20)26-16-13(22)12(21)10(19)8(5-17)24-16/h2-4,8,10,12-13,16-17,19-22H,5H2,1H3/t8-,10-,12+,13-,16+/m1/s1
CH$LINK: CAS 524-30-1
CH$LINK: CHEMSPIDER 4437971 4444766
CH$LINK: INCHIKEY CRSFLLTWRCYNNX-QBNNUVSCSA-N
CH$LINK: COMPTOX DTXSID30200410
CH$LINK: PUBCHEM CID:5273568

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$SPLASH: splash10-0a4i-0292000000-e7444dba9f7ee5fa6f52
PK$NUM_PEAK: 115
PK$PEAK: m/z int. rel.int.
  100.5000 196013.9531 83
  100.6000 245850.8438 105
  100.7000 374526.7500 160
  100.8000 348691.4688 149
  100.9000 370359.7500 158
  101.0000 334190.5313 143
  101.1000 151510.7813 64
  101.2000 77672.2578 32
  118.6000 168678.7031 71
  118.7000 435031.0313 186
  118.8000 593375.6875 255
  118.9000 570207.3750 245
  119.0000 556373.0625 239
  119.1000 488368.2813 209
  119.2000 365526.0938 156
  119.3000 174179.0938 74
  119.4000 146510.4844 62
  119.5000 59004.2070 24
  141.5000 68171.5547 28
  141.6000 118508.4844 50
  141.7000 59670.9453 24
  163.0000 154344.3750 65
  163.1000 51670.3555 21
  208.3000 88506.3203 37
  208.4000 972902.6250 419
  208.5000 1650784.3750 712
  208.6000 2157987.2500 931
  208.7000 2314998.7500 999
  208.8000 2314665.2500 998
  208.9000 2199657.2500 949
  209.0000 2102150.2500 907
  209.1000 2190156.5000 945
  209.2000 2226159.0000 960
  209.3000 1903636.0000 821
  209.4000 1501773.8750 647
  209.5000 541538.6875 232
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  387.9000 184513.1563 78
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  388.2000 150510.7500 64
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  740.8000 172512.3125 73
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  741.0000 174679.1094 74
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  741.6000 79005.6406 33
  741.7000 62671.1406 26
  741.8000 90839.8281 38
  741.9000 107007.6250 45
  742.0000 81339.1406 34
  742.1000 58170.8164 24
  757.4000 58170.8164 24
  757.5000 67004.7891 27
  757.6000 72171.8203 30
  757.7000 76838.8125 32
  757.8000 60170.9648 24
  757.9000 100007.1484 42
  758.0000 102340.6328 43
  758.1000 63004.5000 26
  758.2000 60670.9961 25
  758.4000 86006.1328 36
//