ACCESSION: MSBNK-RIKEN_NPDepo-NGA00866
RECORD_TITLE: Samarcandin; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [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$SPLASH: splash10-0w29-0940000000-ac24b4325c9c6f9e0f60
PK$NUM_PEAK: 149
PK$PEAK: m/z int. rel.int.
  94.5 1.79 1
  94.6 2.78 2
  94.7 5.19 5
  94.8 9.22 9
  94.9 13.59 13
  95.0 16.5 16
  95.1 16.98 16
  95.2 15.14 15
  95.3 11.47 11
  95.4 6.9 6
  95.5 2.82 2
  108.5 2.26 2
  108.6 3.26 3
  108.7 5.97 5
  108.8 10.84 10
  108.9 16.56 16
  109.0 20.81 20
  109.1 22.23 22
  109.2 20.95 20
  109.3 17.43 17
  109.4 12.02 12
  109.5 5.94 5
  109.6 1.34 1
  118.6 1.91 1
  118.7 3.29 3
  118.8 5.59 5
  118.9 8.25 8
  119.0 10.13 10
  119.1 10.52 10
  119.2 9.61 9
  119.3 7.88 7
  119.4 5.54 5
  119.5 2.89 2
  120.7 1.95 1
  120.8 3.32 3
  120.9 4.89 4
  121.0 6.1 6
  121.1 6.43 6
  121.2 5.82 5
  121.3 4.62 4
  121.4 3.2 3
  132.6 3.29 3
  132.7 5.05 5
  132.8 8.07 8
  132.9 11.85 11
  133.0 15.09 15
  133.1 16.65 16
  133.2 16.28 16
  133.3 14.14 14
  133.4 10.38 10
  133.5 5.67 5
  133.6 1.67 1
  134.7 2.88 2
  134.8 4.64 4
  134.9 6.53 6
  135.0 7.94 7
  135.1 8.41 8
  135.2 7.85 7
  135.3 6.35 6
  135.4 4.21 4
  135.5 2.02 2
  146.5 2.42 2
  146.6 3.85 3
  146.7 6.09 6
  146.8 9.35 9
  146.9 13.23 13
  147.0 16.71 16
  147.1 18.8 18
  147.2 18.96 18
  147.3 17.04 17
  147.4 13.03 13
  147.5 7.68 7
  147.6 2.75 2
  160.6 1.84 1
  160.7 3.41 3
  160.8 5.28 5
  160.9 7.21 7
  161.0 9.16 9
  161.1 10.89 10
  161.2 11.74 11
  161.3 11.1 11
  161.4 8.8 8
  161.5 5.36 5
  161.6 2.07 2
  162.2 2.23 2
  162.3 4.32 4
  162.4 7.08 7
  162.5 10.75 10
  162.6 17.86 17
  162.7 31.49 31
  162.8 50.69 50
  162.9 69.19 69
  163.0 80.27 80
  163.1 82.04 81
  163.2 76.47 76
  163.3 64.8 64
  163.4 46.9 46
  163.5 25.49 25
  163.6 7.4 7
  163.7 0.0 0
  174.8 3.97 3
  174.9 5.01 5
  175.0 5.98 5
  175.1 7.09 7
  175.2 7.99 7
  175.3 7.67 7
  175.4 5.68 5
  175.5 2.85 2
  202.4 2.05 2
  202.5 4.24 4
  202.6 7.57 7
  202.7 14.12 14
  202.8 27.53 27
  202.9 49.14 49
  203.0 74.0 73
  203.1 93.03 92
  203.2 100.0 99
  203.3 94.7 94
  203.4 79.27 79
  203.5 55.77 55
  203.6 29.16 29
  203.7 7.98 7
  203.8 0.07 0
  214.8 2.92 2
  214.9 4.23 4
  215.0 5.58 5
  215.1 6.01 6
  215.2 4.83 4
  215.3 2.57 2
  364.7 4.07 4
  364.8 6.43 6
  364.9 10.63 10
  365.0 15.53 15
  365.1 19.39 19
  365.2 21.04 21
  365.3 20.06 20
  365.4 16.36 16
  365.5 10.52 10
  365.6 4.41 4
  400.7 2.14 2
  400.8 3.92 3
  400.9 6.7 6
  401.0 10.08 10
  401.1 13.23 13
  401.2 15.18 15
  401.3 15.06 15
  401.4 12.56 12
  401.5 8.37 8
  401.6 3.97 3
//