ACCESSION: MSBNK-RIKEN_NPDepo-NGA01270
RECORD_TITLE: Suksdorfin; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+Na]+
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$INSTRUMENT: Agilent 6410 Triple Quadrupole LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+

PK$SPLASH: splash10-03di-0013900000-997572671800e5ba9947
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  244.4 1.76 1
  244.5 2.95 2
  244.6 5.22 5
  244.7 8.66 8
  244.8 13.14 13
  244.9 18.01 17
  245.0 21.78 21
  245.1 22.52 22
  245.2 19.09 19
  245.3 12.45 12
  245.4 5.54 5
  245.5 1.39 1
  308.4 2.09 2
  308.5 4.17 4
  308.6 7.71 7
  308.7 13.21 13
  308.8 21.53 21
  308.9 31.71 31
  309.0 39.77 39
  309.1 42.01 41
  309.2 38.14 38
  309.3 29.66 29
  309.4 18.2 18
  309.5 7.2 7
  309.6 1.01 1
  410.2 1.35 1
  410.3 3.13 3
  410.4 6.56 6
  410.5 10.89 10
  410.6 16.24 16
  410.7 26.29 26
  410.8 44.49 44
  410.9 67.69 67
  411.0 88.05 87
  411.1 100.0 99
  411.2 99.8 99
  411.3 82.99 82
  411.4 51.22 51
  411.5 18.14 18
  411.6 1.44 1
//