ACCESSION: MSBNK-RIKEN_NPDepo-CB000315
RECORD_TITLE: Glabranin; LC-ESI-QQQ; MS; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant, Pyrans

CH$NAME: Glabranin
CH$COMPOUND_CLASS: Flavonoids
CH$FORMULA: C₂₀H₂₀O₄
CH$EXACT_MASS: 324.38
CH$SMILES: CC(C)=CCc1c(O)cc(O)c2c1O[C@H](c1ccccc1)CC2=O
CH$IUPAC: InChI=1S/C20H20O4/c1-12(2)8-9-14-15(21)10-16(22)19-17(23)11-18(24-20(14)19)13-6-4-3-5-7-13/h3-8,10,18,21-22H,9,11H2,1-2H3/t18-/m0/s1
CH$LINK: CAS 41983-91-9
CH$LINK: CHEMSPIDER 2397096
CH$LINK: INCHIKEY DAWSYIQAGQMLFS-SFHVURJKSA-N
CH$LINK: COMPTOX DTXSID00194796
CH$LINK: PUBCHEM CID:124049

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$SPLASH: splash10-00b9-0159000000-4c3d6ec865dab072096f
PK$NUM_PEAK: 82
PK$PEAK: m/z int. rel.int.
  130.9000 159875.0625 29
  131.0000 133282.2500 24
  131.1000 127122.7188 23
  131.2000 119758.5469 21
  141.6000 204514.6250 37
  141.7000 228107.2188 42
  141.8000 230130.0938 42
  141.9000 202809.9844 37
  142.0000 211356.0156 39
  142.1000 162375.2500 29
  142.2000 128304.6094 23
  142.3000 147351.4375 27
  164.4000 546039.0000 102
  164.5000 992252.6250 187
  164.6000 828172.7500 156
  164.7000 973774.1250 184
  164.8000 969364.6875 183
  164.9000 906246.6250 171
  165.0000 885767.8125 167
  165.1000 800170.7500 151
  165.2000 798784.4375 150
  165.3000 663933.8125 125
  165.4000 511786.5000 96
  165.5000 161466.0938 29
  268.3000 244722.0156 45
  268.4000 1611774.2500 305
  268.5000 2623528.7500 498
  268.6000 3254619.0000 618
  268.7000 3368877.0000 639
  268.8000 3329033.0000 632
  268.9000 3291076.0000 624
  269.0000 3239413.0000 615
  269.1000 3131905.2500 594
  269.2000 2951119.7500 560
  269.3000 2667122.2500 506
  269.4000 2076693.7500 394
  269.5000 1074917.7500 203
  269.6000 865675.3750 163
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  269.8000 630340.5000 118
  269.9000 657456.1250 124
  270.0000 652773.8750 123
  270.1000 700209.0000 132
  270.2000 606156.9375 114
  270.3000 602770.3750 113
  270.4000 373367.5625 70
  270.5000 197627.7656 36
  270.6000 151465.3750 27
  270.9000 129668.3438 23
  271.0000 131827.5781 24
  324.3000 141419.2031 25
  324.4000 1300683.8750 246
  324.5000 3090766.7500 586
  324.6000 4606942.0000 875
  324.7000 4875552.5000 926
  324.8000 5148708.0000 978
  324.9000 5110001.0000 970
  325.0000 5016427.5000 953
  325.1000 4870802.0000 925
  325.2000 5257329.5000 999
  325.3000 4156229.0000 789
  325.4000 3618576.7500 687
  325.5000 2219181.2500 421
  325.6000 1665846.1250 315
  325.7000 1814561.5000 344
  325.8000 1702507.7500 322
  325.9000 1624388.7500 307
  326.0000 1570407.5000 297
  326.1000 1534405.2500 290
  326.2000 1523017.7500 288
  326.3000 1350210.1250 255
  326.4000 1128307.6250 213
  326.5000 603247.6875 113
  326.6000 363526.0000 68
  326.7000 283838.5000 52
  326.8000 256154.6406 47
  326.9000 261245.9375 48
  327.0000 276428.7813 51
  327.1000 260995.8906 48
  327.2000 236335.0625 43
  327.3000 201082.5313 37
  327.4000 182740.3281 33
//