ACCESSION: MSBNK-RIKEN_NPDepo-NGA04558
RECORD_TITLE: Versicoside; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [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$SPLASH: splash10-0a4i-0609000000-9633f8c7a0f5f9c22b28
PK$NUM_PEAK: 107
PK$PEAK: m/z int. rel.int.
  88.3 2.21 2
  88.4 3.47 3
  88.5 4.62 4
  88.6 5.26 5
  88.7 5.4 5
  88.8 5.21 5
  88.9 4.74 4
  89.0 4.07 4
  89.1 3.35 3
  100.4 2.3 2
  100.5 3.82 3
  100.6 5.93 5
  100.7 7.73 7
  100.8 7.91 7
  100.9 6.18 6
  101.0 3.65 3
  101.1 1.64 1
  102.2 1.84 1
  102.3 2.88 2
  102.4 4.44 4
  102.5 6.49 6
  102.6 8.66 8
  102.7 10.49 10
  102.8 11.94 11
  102.9 13.15 13
  103.0 14.02 14
  103.1 13.97 13
  103.2 12.27 12
  103.3 8.72 8
  103.4 4.41 4
  103.5 1.08 1
  118.3 1.79 1
  118.4 3.1 3
  118.5 5.07 5
  118.6 7.19 7
  118.7 8.85 8
  118.8 10.03 10
  118.9 11.08 11
  119.0 11.78 11
  119.1 11.2 11
  119.2 8.8 8
  119.3 5.37 5
  119.4 2.41 2
  124.3 1.69 1
  124.4 3.7 3
  124.5 6.66 6
  124.6 9.03 9
  124.7 9.53 9
  124.8 9.15 9
  124.9 9.78 9
  125.0 11.14 11
  125.1 10.97 10
  125.2 8.43 8
  125.3 5.06 5
  125.4 2.54 2
  162.2 1.78 1
  162.3 3.03 3
  162.4 5.42 5
  162.5 9.83 9
  162.6 16.91 16
  162.7 26.04 26
  162.8 34.66 34
  162.9 39.05 39
  163.0 36.72 36
  163.1 28.53 28
  163.2 18.4 18
  163.3 9.68 9
  163.4 4.03 4
  163.5 1.35 1
  306.2 1.59 1
  306.3 3.77 3
  306.4 9.27 9
  306.5 19.74 19
  306.6 35.02 34
  306.7 52.93 52
  306.8 70.45 70
  306.9 84.93 84
  307.0 94.9 94
  307.1 99.96 99
  307.2 97.97 97
  307.3 84.09 84
  307.4 57.11 57
  307.5 25.86 25
  307.6 4.31 4
  356.3 0.96 0
  356.4 2.28 2
  356.5 4.7 4
  356.6 7.79 7
  356.7 10.81 10
  356.8 13.1 13
  356.9 14.25 14
  357.0 13.9 13
  357.1 11.84 11
  357.2 8.35 8
  357.3 4.52 4
  357.4 1.79 1
  664.5 1.6 1
  664.6 2.74 2
  664.7 3.89 3
  664.8 4.83 4
  664.9 5.59 5
  665.0 6.25 6
  665.1 6.6 6
  665.2 6.29 6
  665.3 5.23 5
  665.4 3.66 3
  665.5 2.11 2
//