ACCESSION: MSBNK-RIKEN_NPDepo-CB000247
RECORD_TITLE: Felamidin; 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$NAME: Felamidin
CH$COMPOUND_CLASS: Benzopyranoids
CH$FORMULA: C₂₁H₁₈O₅
CH$EXACT_MASS: 350.3746
CH$SMILES: CC(C)(OC(=O)c1ccccc1)C1Cc2cc3ccc(=O)oc3cc2O1
CH$IUPAC: InChI=1S/C21H18O5/c1-21(2,26-20(23)13-6-4-3-5-7-13)18-11-15-10-14-8-9-19(22)25-16(14)12-17(15)24-18/h3-10,12,18H,11H2,1-2H3
CH$LINK: CAS 17559-85-2
CH$LINK: CHEMSPIDER 895427
CH$LINK: INCHIKEY VIPXLQMQEIDXMH-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:2841561

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$SPLASH: splash10-0udi-0039000000-6e89d81fc0344255b46c
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
  100.6000 128980.6719 45
  228.4000 314736.7188 112
  228.5000 639788.4375 229
  228.6000 925380.3750 332
  228.7000 967268.8750 347
  228.8000 996242.6250 357
  228.9000 1066790.5000 383
  229.0000 1043188.6250 374
  229.1000 1137652.7500 408
  229.2000 1022444.5625 367
  229.3000 905179.0625 325
  229.4000 875376.8125 314
  229.5000 321823.0000 114
  229.6000 228159.1406 81
  229.7000 174812.4688 61
  229.8000 142724.5000 50
  229.9000 183270.2344 65
  230.0000 174469.6094 61
  230.1000 189184.9219 67
  230.2000 187041.9219 66
  230.3000 160697.1875 56
  230.4000 148724.9219 52
  230.5000 62033.0078 21
  350.3000 70576.4609 24
  350.4000 667390.5625 239
  350.5000 1568997.5000 564
  350.6000 2102835.7500 756
  350.7000 2248160.2500 808
  350.8000 2408543.0000 866
  350.9000 2571240.7500 925
  351.0000 2776055.5000 999
  351.1000 2304936.2500 829
  351.2000 2122123.0000 763
  351.3000 2490606.5000 896
  351.4000 1184456.1250 425
  351.5000 734623.8125 263
  351.6000 691763.6875 248
  351.7000 679077.0625 243
  351.8000 649217.8125 232
  351.9000 665304.6250 238
  352.0000 599128.5000 214
  352.1000 607414.7500 217
  352.2000 560040.0000 200
  352.3000 467147.6563 167
  352.4000 381112.9063 136
  352.5000 152868.0781 54
  352.6000 132009.4219 46
  352.7000 120980.0781 42
  352.8000 110093.5781 38
  352.9000 93378.0781 32
  353.0000 127409.1172 44
  353.1000 98264.1641 34
  353.2000 112608.0391 39
  353.3000 93035.2109 32
  353.4000 65861.8438 22
  391.6000 61604.4063 21
  391.8000 61718.6914 21
  391.9000 75776.8359 26
  392.0000 61204.3672 21
  392.2000 61232.9414 21
  700.6000 75033.9219 26
  700.7000 91692.2656 32
  700.8000 82034.4219 28
  700.9000 80777.1953 28
  701.0000 65376.0938 22
  701.1000 70119.2969 24
//