ACCESSION: MSBNK-RIKEN_NPDepo-NGA00867
RECORD_TITLE: Samarcandin; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [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$SPLASH: splash10-0udi-0894600000-f2850c437d0c4405e752
PK$NUM_PEAK: 141
PK$PEAK: m/z int. rel.int.
  94.7 2.91 2
  94.8 4.85 4
  94.9 6.78 6
  95.0 7.9 7
  95.1 8.09 8
  95.2 7.58 7
  95.3 6.34 6
  95.4 4.34 4
  95.5 2.06 2
  108.5 2.27 2
  108.6 3.8 3
  108.7 5.74 5
  108.8 7.99 7
  108.9 10.52 10
  109.0 13.08 13
  109.1 14.86 14
  109.2 14.85 14
  109.3 12.62 12
  109.4 8.67 8
  109.5 4.35 4
  132.6 2.37 2
  132.7 3.56 3
  132.8 5.77 5
  132.9 8.48 8
  133.0 10.66 10
  133.1 11.62 11
  133.2 11.21 11
  133.3 9.53 9
  133.4 6.8 6
  133.5 3.62 3
  134.7 2.26 2
  134.8 3.64 3
  134.9 4.87 4
  135.0 5.38 5
  135.1 5.14 5
  135.2 4.5 4
  135.3 3.59 3
  146.5 1.06 1
  146.6 2.47 2
  146.7 4.63 4
  146.8 7.08 7
  146.9 9.21 9
  147.0 10.7 10
  147.1 11.6 11
  147.2 11.89 11
  147.3 11.01 10
  147.4 8.42 8
  147.5 4.64 4
  147.6 1.29 1
  160.7 2.85 2
  160.8 4.27 4
  160.9 5.84 5
  161.0 7.3 7
  161.1 8.18 8
  161.2 8.0 7
  161.3 6.67 6
  161.4 4.58 4
  161.5 2.37 2
  162.3 1.83 1
  162.4 3.71 3
  162.5 7.88 7
  162.6 14.46 14
  162.7 22.47 22
  162.8 31.0 30
  162.9 39.72 39
  163.0 47.47 47
  163.1 51.43 51
  163.2 49.01 48
  163.3 39.95 39
  163.4 26.54 26
  163.5 12.78 12
  163.6 2.84 2
  174.8 2.76 2
  174.9 3.94 3
  175.0 5.1 5
  175.1 6.02 6
  175.2 6.48 6
  175.3 6.13 6
  175.4 4.72 4
  175.5 2.64 2
  202.3 1.88 1
  202.4 3.49 3
  202.5 5.68 5
  202.6 9.2 9
  202.7 17.05 17
  202.8 32.35 32
  202.9 54.22 54
  203.0 76.94 76
  203.1 93.63 93
  203.2 100.0 99
  203.3 94.96 94
  203.4 79.15 79
  203.5 54.94 54
  203.6 28.13 28
  203.7 7.05 7
  203.8 0.0 0
  214.6 1.25 1
  214.7 2.52 2
  214.8 4.25 4
  214.9 5.92 5
  215.0 6.82 6
  215.1 6.56 6
  215.2 5.33 5
  215.3 3.64 3
  268.8 1.98 1
  268.9 3.46 3
  269.0 5.07 5
  269.1 6.16 6
  269.2 6.13 6
  269.3 4.86 4
  269.4 2.91 2
  364.4 1.57 1
  364.5 2.77 2
  364.6 4.95 4
  364.7 9.22 9
  364.8 16.54 16
  364.9 26.22 26
  365.0 36.14 36
  365.1 44.33 44
  365.2 49.47 49
  365.3 49.59 49
  365.4 42.39 42
  365.5 28.39 28
  365.6 12.74 12
  365.7 1.77 1
  400.3 1.8 1
  400.4 3.9 3
  400.5 6.6 6
  400.6 9.74 9
  400.7 14.65 14
  400.8 23.67 23
  400.9 37.73 37
  401.0 54.69 54
  401.1 70.44 70
  401.2 80.94 80
  401.3 82.96 82
  401.4 74.25 74
  401.5 54.99 54
  401.6 30.33 30
  401.7 9.21 9
  401.8 0.0 0
//