ACCESSION: MSBNK-RIKEN_NPDepo-NGA00865
RECORD_TITLE: Samarcandin; 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$NAME: Samarcandin
CH$COMPOUND_CLASS: Benzopyranoids
CH$FORMULA: C₂₄H₃₂O₅
CH$EXACT_MASS: 400.5196
CH$SMILES: CC1(C)[C@@H](O)CC[C@]2(C)[C@@H]1CC[C@](C)(O)[C@H]2COc1ccc2ccc(=O)oc2c1
CH$IUPAC: InChI=1S/C24H32O5/c1-22(2)18-9-12-24(4,27)19(23(18,3)11-10-20(22)25)14-28-16-7-5-15-6-8-21(26)29-17(15)13-16/h5-8,13,18-20,25,27H,9-12,14H2,1-4H3/t18-,19+,20+,23-,24+/m1/s1
CH$LINK: CAS 54165-75-2
CH$LINK: CHEMSPIDER 433697 4573052
CH$LINK: INCHIKEY WNANPKYNOALKIV-XJRISUEFSA-N
CH$LINK: PUBCHEM CID:11873225

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$SPLASH: splash10-03di-0910000000-ada82fe1cd90c61d9816
PK$NUM_PEAK: 123
PK$PEAK: m/z int. rel.int.
  94.5 2.47 2
  94.6 3.58 3
  94.7 5.09 5
  94.8 7.28 7
  94.9 9.78 9
  95.0 11.68 11
  95.1 12.44 12
  95.2 12.06 12
  95.3 10.41 10
  95.4 7.35 7
  95.5 3.6 3
  104.7 1.66 1
  104.8 3.01 3
  104.9 4.51 4
  105.0 5.32 5
  105.1 5.07 5
  105.2 4.18 4
  105.3 3.18 3
  106.6 1.92 1
  106.7 3.29 3
  106.8 5.34 5
  106.9 7.46 7
  107.0 8.95 8
  107.1 9.43 9
  107.2 8.85 8
  107.3 7.27 7
  107.4 4.97 4
  107.5 2.54 2
  108.5 2.33 2
  108.6 3.93 3
  108.7 6.21 6
  108.8 8.85 8
  108.9 11.37 11
  109.0 13.32 13
  109.1 14.4 14
  109.2 14.44 14
  109.3 13.1 13
  109.4 10.03 10
  109.5 5.7 5
  109.6 1.73 1
  118.5 1.45 1
  118.6 2.83 2
  118.7 4.92 4
  118.8 7.23 7
  118.9 9.15 9
  119.0 10.42 10
  119.1 10.98 10
  119.2 10.69 10
  119.3 9.24 9
  119.4 6.59 6
  119.5 3.38 3
  132.5 2.31 2
  132.6 3.34 3
  132.7 5.03 5
  132.8 7.67 7
  132.9 10.68 10
  133.0 12.99 12
  133.1 13.85 13
  133.2 13.22 13
  133.3 11.16 11
  133.4 7.81 7
  133.5 3.92 3
  134.6 2.0 1
  134.7 3.23 3
  134.8 4.89 4
  134.9 6.56 6
  135.0 7.81 7
  135.1 8.51 8
  135.2 8.67 8
  135.3 7.94 7
  135.4 6.01 6
  135.5 3.3 3
  146.5 1.91 1
  146.6 3.99 3
  146.7 7.42 7
  146.8 11.54 11
  146.9 15.14 15
  147.0 17.32 17
  147.1 18.03 18
  147.2 17.74 17
  147.3 16.35 16
  147.4 13.06 13
  147.5 7.94 7
  147.6 2.79 2
  160.6 1.6 1
  160.7 2.87 2
  160.8 4.71 4
  160.9 6.63 6
  161.0 8.16 8
  161.1 9.15 9
  161.2 9.47 9
  161.3 9.02 9
  161.4 7.65 7
  161.5 5.41 5
  161.6 2.86 2
  162.2 1.2 1
  162.3 3.72 3
  162.4 7.97 7
  162.5 14.48 14
  162.6 25.51 25
  162.7 43.17 43
  162.8 65.45 65
  162.9 85.79 85
  163.0 97.93 97
  163.1 100.0 99
  163.2 92.75 92
  163.3 76.14 76
  163.4 51.17 51
  163.5 24.16 24
  163.6 4.45 4
  202.5 2.1 2
  202.6 3.2 3
  202.7 5.45 5
  202.8 9.71 9
  202.9 15.49 15
  203.0 20.73 20
  203.1 23.56 23
  203.2 23.74 23
  203.3 22.19 22
  203.4 19.19 19
  203.5 14.27 14
  203.6 7.99 7
  203.7 2.53 2
//