ACCESSION: MSBNK-RIKEN_NPDepo-NGA04557
RECORD_TITLE: Versicoside; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [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$SPLASH: splash10-0a4i-3915000000-08f15493948d1c59506e
PK$NUM_PEAK: 161
PK$PEAK: m/z int. rel.int.
  58.2 3.62 3
  58.3 4.88 4
  58.4 8.07 8
  58.5 13.45 13
  58.6 19.4 19
  58.7 23.29 23
  58.8 23.27 23
  58.9 19.4 19
  59.0 13.3 13
  59.1 7.23 7
  59.2 2.8 2
  70.3 2.48 2
  70.4 3.61 3
  70.5 5.14 5
  70.6 6.98 6
  70.7 8.77 8
  70.8 9.86 9
  70.9 9.84 9
  71.0 8.8 8
  71.1 7.08 7
  71.2 4.97 4
  71.3 2.84 2
  88.3 2.47 2
  88.4 4.27 4
  88.5 7.57 7
  88.6 13.61 13
  88.7 21.62 21
  88.8 27.69 27
  88.9 28.3 28
  89.0 24.21 24
  89.1 18.91 18
  89.2 14.32 14
  89.3 10.14 10
  89.4 6.03 6
  89.5 2.88 2
  96.4 1.7 1
  96.5 2.93 2
  96.6 5.11 5
  96.7 7.68 7
  96.8 9.14 9
  96.9 8.19 8
  97.0 5.24 5
  97.1 2.17 2
  100.3 2.02 2
  100.4 3.18 3
  100.5 5.33 5
  100.6 9.0 8
  100.7 14.31 14
  100.8 20.19 20
  100.9 24.09 24
  101.0 23.08 23
  101.1 16.59 16
  101.2 7.86 7
  101.3 1.43 1
  102.1 1.4 1
  102.2 2.4 2
  102.3 4.59 4
  102.4 9.02 9
  102.5 16.26 16
  102.6 25.39 25
  102.7 33.95 33
  102.8 38.67 38
  102.9 36.73 36
  103.0 27.75 27
  103.1 15.28 15
  103.2 5.06 5
  103.3 0.75 0
  118.1 1.6 1
  118.2 2.91 2
  118.3 6.38 6
  118.4 13.56 13
  118.5 23.72 23
  118.6 32.81 32
  118.7 36.66 36
  118.8 35.5 35
  118.9 33.18 33
  119.0 31.6 31
  119.1 28.34 28
  119.2 21.15 21
  119.3 11.5 11
  119.4 4.12 4
  124.1 1.58 1
  124.2 3.05 3
  124.3 6.13 6
  124.4 11.32 11
  124.5 18.14 18
  124.6 25.25 25
  124.7 31.28 31
  124.8 35.59 35
  124.9 37.82 37
  125.0 36.77 36
  125.1 30.57 30
  125.2 19.61 19
  125.3 8.12 8
  125.4 1.29 1
  132.6 2.55 2
  132.7 3.61 3
  132.8 4.82 4
  132.9 5.52 5
  133.0 4.88 4
  133.1 3.04 3
  150.3 2.87 2
  150.4 4.13 4
  150.5 6.02 6
  150.6 8.17 8
  150.7 9.72 9
  150.8 9.98 9
  150.9 8.92 8
  151.0 7.16 7
  151.1 5.48 5
  151.2 4.22 4
  151.3 3.17 3
  162.3 1.36 1
  162.4 2.45 2
  162.5 4.86 4
  162.6 9.45 9
  162.7 16.64 16
  162.8 25.03 25
  162.9 30.64 30
  163.0 29.42 29
  163.1 21.39 21
  163.2 11.41 11
  163.3 4.8 4
  163.4 3.05 3
  246.5 2.21 2
  246.6 4.68 4
  246.7 9.96 9
  246.8 17.79 17
  246.9 25.07 25
  247.0 27.44 27
  247.1 22.95 22
  247.2 14.06 14
  247.3 5.63 5
  247.4 1.3 1
  306.4 2.56 2
  306.5 3.99 3
  306.6 5.8 5
  306.7 7.83 7
  306.8 9.96 9
  306.9 12.19 12
  307.0 14.05 14
  307.1 14.42 14
  307.2 12.54 12
  307.3 9.03 9
  307.4 5.37 5
  307.5 2.7 2
  356.2 1.26 1
  356.3 2.78 2
  356.4 5.89 5
  356.5 12.54 12
  356.6 23.25 23
  356.7 37.29 37
  356.8 54.3 54
  356.9 73.99 73
  357.0 92.13 92
  357.1 99.75 99
  357.2 90.01 89
  357.3 65.31 65
  357.4 36.02 35
  357.5 13.01 12
  357.6 2.44 2
//