ACCESSION: MSBNK-RIKEN_NPDepo-CB000225
RECORD_TITLE: Pteryxin; 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$NAME: Pteryxin
CH$COMPOUND_CLASS: Benzopyranoids
CH$FORMULA: C21H22O7
CH$EXACT_MASS: 386.4053
CH$SMILES: C/C=C(/C)C(=O)OC1c2c(ccc3ccc(=O)oc23)OC(C)(C)C1OC(C)=O
CH$IUPAC: InChI=1S/C21H22O7/c1-6-11(2)20(24)27-18-16-14(28-21(4,5)19(18)25-12(3)22)9-7-13-8-10-15(23)26-17(13)16/h6-10,18-19H,1-5H3/b11-6-
CH$LINK: CAS
13161-75-6
CH$LINK: CHEMSPIDER
4478570 4444773 4478775
CH$LINK: INCHIKEY
LYUZYPKZQDYMEE-WDZFZDKYSA-N
CH$LINK: PUBCHEM
CID:5316002
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-0090000000-2657eb24089d67e649ad
PK$NUM_PEAK: 174
PK$PEAK: m/z int. rel.int.
174.4000 351191.7500 38
174.5000 451386.4063 50
174.6000 521099.7500 58
174.7000 564852.8125 63
174.8000 565582.0625 63
174.9000 563613.1875 62
175.0000 519787.1250 57
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175.2000 457511.8438 50
175.3000 348201.9688 38
175.4000 245455.0156 26
216.5000 251872.1719 27
216.6000 361400.8125 39
216.7000 343170.3438 37
216.8000 341055.6563 37
216.9000 339159.6563 37
217.0000 359942.4063 39
217.1000 331721.6250 36
217.2000 356660.9063 39
217.3000 334055.1250 36
217.4000 270977.6563 29
226.3000 1057148.2500 118
226.4000 2718527.7500 307
226.5000 3670741.0000 415
226.6000 4087199.0000 462
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226.8000 4113668.2500 465
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386.7000 198347.5000 21
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403.3000 223359.7031 24
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672.4000 408727.1250 45
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673.3000 396694.9688 43
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673.8000 315022.4688 34
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674.0000 357025.5000 39
674.1000 333107.1250 36
674.2000 225547.3750 24
772.4000 288187.2500 31
772.5000 331356.9688 36
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772.8000 407779.1250 45
772.9000 405372.6875 44
773.0000 403112.1250 44
773.1000 340690.9688 37
773.2000 302334.0625 33
773.3000 221099.1250 24
773.6000 221244.9531 24
773.7000 284103.6250 31
789.5000 248226.0781 27
789.6000 305834.3750 33
789.7000 378683.3125 41
789.8000 339961.7813 37
789.9000 341128.5313 37
790.0000 340399.3438 37
790.1000 323627.2813 35
790.2000 288260.1563 31
790.3000 235027.2188 25
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