ACCESSION: MSBNK-RIKEN_NPDepo-NGA04560
RECORD_TITLE: Versicoside; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [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$SPLASH: splash10-014i-0006009500-c1e3e848901f85c761d5
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
  162.4 1.59 1
  162.5 3.01 3
  162.6 5.38 5
  162.7 8.53 8
  162.8 11.34 11
  162.9 12.29 12
  163.0 10.73 10
  163.1 7.46 7
  163.2 3.98 3
  163.3 1.48 1
  306.2 1.33 1
  306.3 2.88 2
  306.4 6.29 6
  306.5 13.27 13
  306.6 25.02 24
  306.7 40.1 40
  306.8 54.31 54
  306.9 64.41 64
  307.0 71.24 71
  307.1 76.06 75
  307.2 75.11 75
  307.3 62.57 62
  307.4 39.75 39
  307.5 16.62 16
  307.6 2.88 2
  664.0 1.61 1
  664.1 2.93 2
  664.2 4.87 4
  664.3 7.31 7
  664.4 10.74 10
  664.5 16.66 16
  664.6 27.27 27
  664.7 43.78 43
  664.8 63.92 63
  664.9 82.2 82
  665.0 94.29 94
  665.1 99.98 99
  665.2 99.75 99
  665.3 90.34 90
  665.4 68.37 68
  665.5 38.3 38
  665.6 11.98 11
  665.7 0.31 0
  710.2 2.84 2
  710.3 3.85 3
  710.4 5.35 5
  710.5 9.21 9
  710.6 17.3 17
  710.7 28.11 28
  710.8 37.35 37
  710.9 43.48 43
  711.0 49.67 49
  711.1 58.29 58
  711.2 65.72 65
  711.3 64.59 64
  711.4 51.01 50
  711.5 29.28 29
  711.6 9.33 9
  711.7 0.26 0
//