ACCESSION: MSBNK-RIKEN_NPDepo-NGA01237
RECORD_TITLE: Peuarenin; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant, Coumarins

CH$NAME: Peuarenin
CH$COMPOUND_CLASS: Benzopyranoids
CH$FORMULA: C₂₄H₂₆O₉
CH$EXACT_MASS: 458.4694
CH$SMILES: CC1OC1(C)C(=O)OC1c2cc3ccc(=O)oc3cc2OC(C)(C)C1OC(=O)C1(C)OC1C
CH$IUPAC: InChI=1S/C24H26O9/c1-11-23(5,31-11)20(26)29-18-14-9-13-7-8-17(25)28-15(13)10-16(14)33-22(3,4)19(18)30-21(27)24(6)12(2)32-24/h7-12,18-19H,1-6H3
CH$LINK: CAS 37975-61-4
CH$LINK: CHEMSPIDER 10254748
CH$LINK: INCHIKEY XVGNCXGTKQLGAI-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:3766646

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+H]+

PK$SPLASH: splash10-004l-0293000000-6d59c3531cf49c876409
PK$NUM_PEAK: 165
PK$PEAK: m/z int. rel.int.
  184.4 2.08 2
  184.5 3.64 3
  184.6 6.81 6
  184.7 11.72 11
  184.8 17.87 17
  184.9 24.2 24
  185.0 29.2 29
  185.1 31.34 31
  185.2 29.77 29
  185.3 24.35 24
  185.4 15.95 15
  185.5 7.08 7
  185.6 1.03 1
  186.5 1.41 1
  186.6 3.34 3
  186.7 6.25 6
  186.8 9.4 9
  186.9 11.82 11
  187.0 12.91 12
  187.1 12.67 12
  187.2 11.27 11
  187.3 8.65 8
  187.4 5.08 5
  187.5 1.72 1
  188.6 2.15 2
  188.7 3.42 3
  188.8 4.59 4
  188.9 5.35 5
  189.0 5.84 5
  189.1 5.99 5
  189.2 5.3 5
  189.3 3.59 3
  190.5 1.85 1
  190.6 3.14 3
  190.7 5.38 5
  190.8 8.87 8
  190.9 12.77 12
  191.0 15.19 15
  191.1 14.95 14
  191.2 12.59 12
  191.3 9.3 9
  191.4 5.74 5
  191.5 2.48 2
  198.5 1.89 1
  198.6 2.9 2
  198.7 4.83 4
  198.8 7.76 7
  198.9 10.87 10
  199.0 13.13 13
  199.1 13.88 13
  199.2 12.84 12
  199.3 10.03 10
  199.4 6.16 6
  199.5 2.65 2
  212.3 1.23 1
  212.4 2.59 2
  212.5 4.46 4
  212.6 7.39 7
  212.7 12.49 12
  212.8 19.71 19
  212.9 26.96 26
  213.0 31.7 31
  213.1 32.65 32
  213.2 29.53 29
  213.3 22.51 22
  213.4 13.15 13
  213.5 4.74 4
  213.6 0.29 0
  216.4 1.45 1
  216.5 2.51 2
  216.6 4.56 4
  216.7 8.0 7
  216.8 12.36 12
  216.9 16.07 16
  217.0 17.56 17
  217.1 16.87 16
  217.2 15.18 15
  217.3 12.92 12
  217.4 9.51 9
  217.5 5.17 5
  217.6 1.46 1
  226.2 1.6 1
  226.3 3.95 3
  226.4 8.18 8
  226.5 13.65 13
  226.6 20.55 20
  226.7 31.87 31
  226.8 51.03 50
  226.9 75.25 75
  227.0 94.46 94
  227.1 100.0 99
  227.2 91.93 91
  227.3 75.07 74
  227.4 52.9 52
  227.5 29.39 29
  227.6 11.55 11
  227.8 6.71 6
  227.9 12.21 12
  228.0 16.71 16
  228.1 18.42 18
  228.2 17.11 17
  228.3 13.89 13
  228.6 10.49 10
  228.7 17.78 17
  228.8 32.39 32
  228.9 51.05 50
  229.0 66.12 66
  229.1 71.61 71
  229.2 67.05 66
  229.3 55.04 54
  229.4 38.13 38
  229.5 19.83 19
  229.6 5.45 5
  229.7 0.0 0
  244.4 3.77 3
  244.5 5.88 5
  244.6 9.63 9
  244.7 16.31 16
  244.8 26.77 26
  244.9 39.05 39
  245.0 48.74 48
  245.1 52.73 52
  245.2 50.73 50
  245.3 42.92 42
  245.4 29.63 29
  245.5 14.25 14
  245.6 2.7 2
  314.7 2.14 2
  314.8 3.68 3
  314.9 5.03 5
  315.0 5.78 5
  315.1 6.19 6
  315.2 6.48 6
  315.3 6.14 6
  315.4 4.6 4
  315.5 2.29 2
  342.3 1.5 1
  342.4 3.97 3
  342.5 7.71 7
  342.6 13.66 13
  342.7 24.7 24
  342.8 43.03 42
  342.9 65.88 65
  343.0 85.97 85
  343.1 96.84 96
  343.2 95.62 95
  343.3 81.39 81
  343.4 55.89 55
  343.5 26.82 26
  343.6 5.16 5
  343.7 0.0 0
  458.4 1.81 1
  458.5 2.9 2
  458.6 4.34 4
  458.7 6.7 6
  458.8 10.38 10
  458.9 14.96 14
  459.0 19.37 19
  459.1 22.77 22
  459.2 24.82 24
  459.3 24.8 24
  459.4 21.33 21
  459.5 14.25 14
  459.6 6.14 6
  459.7 0.54 0
//