ACCESSION: MSBNK-RIKEN_NPDepo-CB000231
RECORD_TITLE: Selinidin; 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$NAME: Selinidin
CH$COMPOUND_CLASS: Benzopyranoids
CH$FORMULA: C₁₉H₂₀O₅
CH$EXACT_MASS: 328.3683
CH$SMILES: C/C=C(\C)C(=O)OC1Cc2c(ccc3ccc(=O)oc23)OC1(C)C
CH$IUPAC: InChI=1S/C19H20O5/c1-5-11(2)18(21)22-15-10-13-14(24-19(15,3)4)8-6-12-7-9-16(20)23-17(12)13/h5-9,15H,10H2,1-4H3/b11-5+
CH$LINK: CAS 19427-82-8
CH$LINK: CHEMSPIDER 581373
CH$LINK: INCHIKEY RRHCDWLSHIIIIT-VZUCSPMQSA-N
CH$LINK: PUBCHEM CID:5367834

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$SPLASH: splash10-004i-0369001000-e26ce5bd22466c8ac99b
PK$NUM_PEAK: 138
PK$PEAK: m/z int. rel.int.
  158.5000 199888.5000 50
  158.6000 202574.2344 51
  158.7000 203939.1250 51
  158.8000 231632.9219 58
  158.9000 196366.2344 49
  159.0000 158501.9219 39
  159.1000 176333.3594 44
  159.2000 174968.4844 44
  159.3000 118127.9297 29
  159.4000 101617.3359 25
  174.9000 119712.9453 29
  186.4000 647392.1250 165
  186.5000 1110922.1250 285
  186.6000 1453638.5000 373
  186.7000 1406528.0000 361
  186.8000 1403930.5000 360
  186.9000 1492295.2500 383
  187.0000 1385130.2500 355
  187.1000 1237415.6250 317
  187.2000 1314641.2500 337
  187.3000 1053421.1250 270
  187.4000 844859.1250 216
  187.5000 328495.1250 83
  187.6000 227009.9375 57
  187.7000 201341.4375 50
  187.8000 204555.5000 51
  187.9000 236476.0156 59
  188.0000 179063.1250 45
  188.1000 162156.2344 40
  188.2000 181440.6406 45
  188.3000 171446.2344 43
  188.4000 122090.4922 30
  200.7000 98931.6094 24
  200.8000 88717.0313 21
  201.1000 88056.6016 21
  201.2000 97390.6016 24
  201.3000 87968.5547 21
  228.4000 1176480.3750 302
  228.5000 2274766.5000 585
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  228.7000 3005856.7500 773
  228.8000 3881359.0000 999
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  229.0000 2382195.5000 612
  229.1000 2340368.5000 601
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  229.5000 898221.3750 230
  229.6000 671387.5625 171
  229.7000 477486.9375 122
  229.8000 498928.7813 127
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  230.0000 555549.1250 142
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  328.8000 2811207.5000 723
  328.9000 3027297.7500 778
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  329.1000 3156124.7500 812
  329.2000 2552453.0000 656
  329.3000 2357407.5000 606
  329.4000 1811236.2500 465
  329.5000 1090405.0000 279
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  329.7000 851991.6875 218
  329.8000 810252.8750 207
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  330.4000 630309.0625 161
  330.5000 227846.4688 57
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  330.9000 128298.4844 32
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  331.1000 128342.5156 32
  331.2000 138116.8125 34
  331.3000 101177.0391 25
  331.4000 86119.3594 21
  345.4000 88056.5938 21
  345.5000 143091.9844 35
  345.6000 271038.2500 68
  345.7000 330124.2500 84
  345.8000 369177.3125 94
  345.9000 314802.3750 80
  346.0000 342408.1250 87
  346.1000 369661.5938 94
  346.2000 328451.1875 83
  346.3000 367944.5313 93
  346.4000 257609.6250 65
  346.5000 126625.3984 31
  346.6000 125480.6875 31
  346.7000 92063.1875 22
  346.8000 102277.7422 25
  346.9000 123015.1016 30
  347.0000 123675.5156 30
  347.2000 102982.1875 25
  369.6000 113196.7656 28
  369.7000 110995.3359 27
  369.8000 112008.0078 27
  369.9000 113284.8125 28
  370.0000 100736.7500 24
  370.1000 97610.7500 24
  370.2000 107869.3438 26
  656.4000 112844.5469 28
  656.5000 252634.4375 64
  656.6000 339986.5625 86
  656.7000 390442.9688 99
  656.8000 387581.1250 98
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  657.0000 437861.4688 111
  657.1000 398015.8438 101
  657.2000 373844.3125 95
  657.3000 299832.7813 76
  657.4000 170389.5313 42
  657.5000 187384.4531 47
  657.6000 163785.2969 41
  657.7000 164841.9844 41
  657.8000 174131.9219 43
  657.9000 236476.0469 59
  658.0000 182849.5156 46
  658.1000 200857.1250 50
  658.2000 151325.2969 37
  658.3000 128826.8359 32
//