ACCESSION: MSBNK-RIKEN_NPDepo-NGA00868
RECORD_TITLE: Samarcandin; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [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$SPLASH: splash10-0udi-0011900000-d5b131303789fa451282
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  162.6 1.67 1
  162.7 3.22 3
  162.8 5.3 5
  162.9 7.26 7
  163.0 8.56 8
  163.1 8.99 8
  163.2 8.38 8
  163.3 6.59 6
  163.4 3.95 3
  163.5 1.45 1
  202.5 1.7 1
  202.6 2.72 2
  202.7 4.31 4
  202.8 7.13 7
  202.9 11.31 11
  203.0 15.97 15
  203.1 19.62 19
  203.2 21.17 21
  203.3 20.33 20
  203.4 17.35 17
  203.5 12.59 12
  203.6 6.94 6
  203.7 2.12 2
  364.7 2.54 2
  364.8 4.6 4
  364.9 8.3 8
  365.0 12.84 12
  365.1 16.58 16
  365.2 18.4 18
  365.3 18.1 18
  365.4 15.74 15
  365.5 11.36 11
  365.6 5.93 5
  365.7 1.44 1
  400.3 1.27 1
  400.4 2.63 2
  400.5 5.07 5
  400.6 9.01 9
  400.7 16.14 16
  400.8 29.11 29
  400.9 48.44 48
  401.0 70.27 70
  401.1 88.45 88
  401.2 98.84 98
  401.3 100.0 99
  401.4 90.49 90
  401.5 69.28 69
  401.6 40.49 40
  401.7 14.24 14
  401.8 0.56 0
//