ACCESSION: MSBNK-RIKEN_NPDepo-CB000226
RECORD_TITLE: Suksdorfin; 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$NAME: Suksdorfin
CH$COMPOUND_CLASS: Benzopyranoids
CH$FORMULA: C21H24O7
CH$EXACT_MASS: 388.4212
CH$SMILES: CC(=O)OC1C(OC(=O)CC(C)C)c2c(ccc3ccc(=O)oc23)OC1(C)C
CH$IUPAC: InChI=1S/C21H24O7/c1-11(2)10-16(24)27-19-17-14(28-21(4,5)20(19)25-12(3)22)8-6-13-7-9-15(23)26-18(13)17/h6-9,11,19-20H,10H2,1-5H3
CH$LINK: CAS
53023-17-9
CH$LINK: CHEMSPIDER
65344
CH$LINK: INCHIKEY
KLUTZDJBVDPOFE-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:455909
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: splash10-000i-0090100000-e1bb06c5d62de7cea1f7
PK$NUM_PEAK: 186
PK$PEAK: m/z int. rel.int.
174.4000 371933.9375 39
174.5000 515573.9063 54
174.6000 657917.3125 69
174.7000 629591.3125 66
174.8000 613645.6250 65
174.9000 585449.1875 62
175.0000 500535.7188 52
175.1000 506239.8125 53
175.2000 415233.3125 43
175.3000 370572.7813 38
175.4000 258694.3750 26
216.5000 270685.9688 28
216.6000 329282.7500 34
216.7000 377897.4063 39
216.8000 394231.8750 41
216.9000 372647.0000 39
217.0000 400713.7500 42
217.1000 393194.6875 41
217.2000 353460.4063 37
217.3000 316642.9688 33
217.4000 302317.9063 31
226.3000 855940.6875 91
226.4000 2477788.0000 266
226.5000 3570125.5000 383
226.6000 4009859.7500 431
226.7000 4828011.0000 519
226.8000 4248201.5000 456
226.9000 3976153.7500 427
227.0000 3837376.0000 412
227.1000 3440357.0000 369
227.2000 3173430.0000 341
227.3000 2877853.5000 309
227.4000 2213259.7500 237
227.5000 1036851.7500 110
227.6000 824244.0625 87
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227.8000 731228.1250 77
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244.5000 6153310.5000 662
244.6000 6648011.5000 715
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245.4000 4837085.5000 520
245.5000 2747631.5000 295
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247.3000 214941.2969 22
286.2000 331616.2813 34
286.3000 2370058.2500 254
286.4000 6432422.0000 692
286.5000 8130302.5000 875
286.6000 8619820.0000 928
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289.4000 422946.8438 44
388.5000 224729.0156 23
388.6000 306466.3125 32
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388.8000 340820.6563 35
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389.0000 275677.0625 28
389.1000 311716.7188 32
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405.3000 300178.8125 31
405.4000 999775.0000 106
405.5000 1845669.0000 197
405.6000 2484658.7500 266
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407.3000 651500.2500 69
407.4000 540140.4375 57
407.5000 230497.9375 23
674.4000 337838.9375 35
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674.6000 780231.6250 83
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675.4000 284103.5938 29
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675.6000 384249.6875 40
675.7000 403112.1250 42
675.8000 379841.9375 39
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676.0000 401880.5313 42
676.1000 405186.3125 42
676.2000 278982.8125 29
776.5000 303614.2500 31
776.6000 387036.8750 40
776.7000 417890.9375 44
776.8000 453023.0938 47
776.9000 472793.0000 49
777.0000 404473.3125 42
777.1000 365322.3438 38
777.2000 364155.5938 38
777.3000 285529.6563 29
793.4000 284622.1875 29
793.5000 413418.3750 43
793.6000 444142.7813 46
793.7000 522963.2500 55
793.8000 547011.3125 57
793.9000 559651.1250 59
794.0000 549928.2500 58
794.1000 518037.0313 54
794.2000 457495.6875 48
794.3000 406871.6250 42
794.4000 265500.4375 27
794.5000 208783.4375 21
794.6000 219089.7188 22
794.7000 208005.5625 21
794.8000 257786.9219 26
794.9000 247480.5938 25
795.0000 274056.5938 28
795.1000 246702.8125 25
795.2000 214746.8125 22
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