ACCESSION: MSBNK-RIKEN_NPDepo-NGA04559
RECORD_TITLE: Versicoside; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [M+HCOO]-
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant
COMMENT: SubCategory_DNP: The sterols, Cholestanes

CH$NAME: Versicoside
CH$COMPOUND_CLASS: Steroids
CH$FORMULA: C₃₂H₄₂O₁₅
CH$EXACT_MASS: 666.6825
CH$SMILES: COc1cc(C2OC[C@@H]3C(c4ccc(O[C@@H]5O[C@H](CO[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)c(OC)c4)OC[C@H]23)ccc1O
CH$IUPAC: InChI=1S/C32H42O15/c1-13-23(34)25(36)27(38)31(45-13)44-12-22-24(35)26(37)28(39)32(47-22)46-19-7-5-15(9-21(19)41-3)30-17-11-42-29(16(17)10-43-30)14-4-6-18(33)20(8-14)40-2/h4-9,13,16-17,22-39H,10-12H2,1-3H3/t13-,16-,17-,22+,23-,24+,25+,26-,27+,28+,29?,30?,31+,32+/m0/s1
CH$LINK: CAS 101391-02-0
CH$LINK: INCHIKEY GEGNXQRNXQAJGC-MSYLITELSA-N
CH$LINK: PUBCHEM CID:16395235

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 NEGATIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+HCOO]-

PK$SPLASH: splash10-0a4i-0209002000-60dd0facbd595cddf7da
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  118.6 2.75 2
  118.7 4.54 4
  118.8 7.52 7
  118.9 9.69 9
  119.0 9.0 8
  119.1 5.61 5
  119.2 1.89 1
  162.4 2.01 2
  162.5 3.58 3
  162.6 5.98 5
  162.7 9.03 9
  162.8 12.62 12
  162.9 16.78 16
  163.0 21.21 21
  163.1 24.45 24
  163.2 23.98 23
  163.3 18.39 18
  163.4 9.74 9
  163.5 2.58 2
  306.2 1.82 1
  306.3 3.46 3
  306.4 6.92 6
  306.5 13.53 13
  306.6 25.21 25
  306.7 42.97 42
  306.8 63.51 63
  306.9 80.27 80
  307.0 90.72 90
  307.1 97.8 97
  307.2 99.98 99
  307.3 87.86 87
  307.4 57.94 57
  307.5 23.17 23
  307.6 2.44 2
  356.6 1.69 1
  356.7 2.78 2
  356.8 4.24 4
  356.9 5.74 5
  357.0 6.79 6
  357.1 7.03 7
  357.2 6.29 6
  357.3 4.71 4
  357.4 2.75 2
  664.3 2.46 2
  664.4 3.78 3
  664.5 6.28 6
  664.6 9.42 9
  664.7 11.93 11
  664.8 13.82 13
  664.9 16.79 16
  665.0 22.29 22
  665.1 29.69 29
  665.2 35.92 35
  665.3 36.37 36
  665.4 28.25 28
  665.5 14.69 14
  665.6 3.53 3
//