ACCESSION: MSBNK-RIKEN_NPDepo-CB000245
RECORD_TITLE: angelicin; 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$NAME: angelicin
CH$COMPOUND_CLASS: Benzopyranoids
CH$FORMULA: C₁₁H₆O₃
CH$EXACT_MASS: 186.1687
CH$SMILES: O=c1ccc2ccc3occc3c2o1
CH$IUPAC: InChI=1S/C11H6O3/c12-10-4-2-7-1-3-9-8(5-6-13-9)11(7)14-10/h1-6H
CH$LINK: CAS 523-50-2
CH$LINK: CHEMSPIDER 10208
CH$LINK: INCHIKEY XDROKJSWHURZGO-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID00200321
CH$LINK: PUBCHEM CID:10658

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$SPLASH: splash10-000i-0900000000-f91a85ca8ae752eaac91
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  100.5000 626544.8125 52
  130.3000 378277.0313 31
  130.6000 563790.2500 47
  130.7000 1105828.8750 94
  130.8000 1612115.2500 137
  130.9000 718801.3750 60
  131.0000 1382848.7500 117
  131.1000 926066.0000 78
  131.2000 1015572.3125 86
  131.3000 1317844.1250 112
  131.4000 740552.8125 62
  143.1000 536788.3125 45
  158.5000 291270.8125 24
  158.6000 350025.0000 29
  158.7000 355025.3750 29
  158.8000 336274.0000 27
  158.9000 470783.6563 39
  159.0000 637295.4375 53
  159.1000 348524.9375 28
  159.2000 263768.8125 21
  186.3000 511036.4375 42
  186.4000 3246482.0000 278
  186.5000 4324559.0000 371
  186.6000 4580327.0000 393
  186.7000 4990107.0000 428
  186.8000 5088362.5000 436
  186.9000 5898421.0000 506
  187.0000 11625080.0000 999
  187.1000 3368240.5000 288
  187.2000 1942388.8750 166
  187.3000 1801128.5000 153
  187.4000 1393849.6250 118
  187.5000 875812.5000 74
  187.6000 609043.5000 51
  187.7000 731052.1875 61
  187.8000 696049.6875 58
  187.9000 713550.9375 60
  188.0000 818308.3750 69
  188.1000 790056.3125 66
  188.2000 623544.5625 52
  188.3000 574041.0625 48
  188.4000 473283.7813 39
  227.5000 288520.5625 23
  227.6000 286770.4688 23
  227.7000 788556.3125 66
  227.8000 437031.2500 36
  227.9000 279019.9375 23
  228.0000 320772.9063 26
//