ACCESSION: MSBNK-RIKEN_NPDepo-NGA02608
RECORD_TITLE: 7-Dehydroxy-4-demethylpodophyllotoxin; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant, Organic chemicals, Polycyclic compounds, Naphthalenes

CH$NAME: 7-Dehydroxy-4-demethylpodophyllotoxin
CH$COMPOUND_CLASS: Polycyclic aromatic natural products
CH$FORMULA: C₂₁H₂₀O₇
CH$EXACT_MASS: 384.3894
CH$SMILES: COc1cc([C@@H]2c3cc4c(cc3C[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O
CH$IUPAC: InChI=1S/C21H20O7/c1-24-16-5-11(6-17(25-2)20(16)22)18-13-7-15-14(27-9-28-15)4-10(13)3-12-8-26-21(23)19(12)18/h4-7,12,18-19,22H,3,8-9H2,1-2H3/t12-,18+,19-/m0/s1
CH$LINK: CAS 3590-93-0
CH$LINK: CHEMSPIDER 141208
CH$LINK: INCHIKEY RFDMNXDDRXVJTM-RQUSPXKASA-N
CH$LINK: COMPTOX DTXSID50189475
CH$LINK: PUBCHEM CID:160705

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$SPLASH: splash10-066r-0194000000-99bc08a7ff5a6dd6e2a4
PK$NUM_PEAK: 208
PK$PEAK: m/z int. rel.int.
  84.5 3.39 3
  84.6 4.93 4
  84.7 12.4 12
  84.8 23.34 23
  84.9 29.84 29
  85.0 27.67 27
  85.1 20.46 20
  85.2 13.72 13
  85.3 8.97 8
  86.9 5.8 5
  87.0 7.98 7
  87.1 9.92 9
  87.2 10.56 10
  87.3 9.95 9
  87.4 8.57 8
  168.9 6.05 6
  169.0 8.46 8
  169.1 12.17 12
  169.2 14.07 14
  169.3 12.1 12
  169.4 8.28 8
  184.6 5.1 5
  184.7 7.22 7
  184.8 12.23 12
  184.9 19.08 19
  185.0 24.16 24
  185.1 24.47 24
  185.2 20.41 20
  185.3 14.93 14
  185.4 10.72 10
  186.4 3.59 3
  186.5 6.3 6
  186.6 14.96 14
  186.7 26.94 26
  186.8 33.26 33
  186.9 28.41 28
  187.0 17.28 17
  187.1 8.68 8
  210.3 5.27 5
  210.4 7.7 7
  210.5 11.92 11
  210.6 15.86 15
  210.7 16.73 16
  210.8 13.83 13
  210.9 9.62 9
  222.9 4.62 4
  223.0 8.2 8
  223.1 17.33 17
  223.2 26.46 26
  223.3 27.42 27
  223.4 19.3 19
  223.5 9.43 9
  238.4 6.42 6
  238.5 8.03 8
  238.6 13.15 13
  238.7 26.62 26
  238.8 44.47 44
  238.9 51.69 51
  239.0 39.44 39
  239.1 18.31 18
  239.2 5.41 5
  239.9 5.35 5
  240.0 8.88 8
  240.1 18.8 18
  240.2 28.07 28
  240.3 27.11 27
  240.6 11.21 11
  240.7 29.37 29
  240.8 49.64 49
  240.9 56.17 56
  241.0 43.41 43
  241.1 21.83 21
  241.2 6.48 6
  248.8 4.94 4
  248.9 6.57 6
  249.0 10.06 10
  249.1 13.16 13
  249.2 12.72 12
  249.3 9.66 9
  249.4 9.06 9
  249.5 13.29 13
  249.6 17.98 17
  249.7 17.46 17
  249.8 11.95 11
  266.5 1.41 1
  266.6 3.46 3
  266.7 17.71 17
  266.8 47.09 47
  266.9 78.73 78
  267.0 91.19 91
  267.1 76.0 75
  267.2 45.99 45
  267.3 20.41 20
  267.4 7.88 7
  268.4 1.7 1
  268.5 2.76 2
  268.6 15.93 15
  268.7 41.11 41
  268.8 61.15 61
  268.9 58.02 57
  269.0 36.79 36
  269.1 19.8 19
  269.2 17.75 17
  269.3 20.74 20
  269.4 17.91 17
  269.5 10.88 10
  269.6 5.89 5
  276.5 5.37 5
  276.6 8.47 8
  276.7 14.1 14
  276.8 18.76 18
  276.9 18.38 18
  277.0 13.51 13
  277.1 8.7 8
  277.2 6.62 6
  277.5 2.65 2
  277.6 6.59 6
  277.7 19.22 19
  277.8 34.13 34
  277.9 38.44 38
  278.0 27.68 27
  278.1 12.08 12
  291.7 4.21 4
  291.8 6.24 6
  291.9 15.22 15
  292.0 30.89 30
  292.1 43.61 43
  292.2 41.75 41
  292.3 25.86 25
  292.4 9.05 9
  294.8 4.69 4
  294.9 5.88 5
  295.0 10.53 10
  295.1 19.79 19
  295.2 28.69 28
  295.3 29.28 29
  295.4 20.39 20
  295.5 9.72 9
  297.4 2.94 2
  297.5 3.31 3
  297.6 12.05 12
  297.7 31.42 31
  297.8 49.4 49
  297.9 49.21 49
  298.0 30.41 30
  298.1 9.98 9
  298.8 4.1 4
  298.9 11.17 11
  299.0 25.73 25
  299.1 38.85 38
  299.2 39.02 38
  299.3 25.98 25
  299.4 11.45 11
  299.7 6.51 6
  299.8 9.34 9
  299.9 20.89 20
  300.0 42.09 42
  300.1 58.88 58
  300.2 54.78 54
  300.3 31.88 31
  300.4 9.16 9
  300.7 3.87 3
  300.8 5.61 5
  300.9 9.1 9
  301.0 14.75 14
  301.1 18.47 18
  301.2 16.46 16
  301.3 10.48 10
  306.5 2.76 2
  306.6 9.24 9
  306.7 25.25 25
  306.8 42.27 42
  306.9 46.19 46
  307.0 36.85 36
  307.1 33.13 33
  307.2 50.29 50
  307.3 77.01 76
  307.4 85.29 85
  307.5 62.97 62
  307.6 27.28 27
  307.7 3.4 3
  319.7 7.0 6
  319.8 9.11 9
  319.9 11.2 11
  320.0 11.08 11
  320.1 8.41 8
  322.6 3.76 3
  322.7 5.74 5
  322.8 12.97 12
  322.9 21.61 21
  323.0 23.74 23
  323.1 17.4 17
  323.2 9.47 9
  334.8 3.94 3
  334.9 10.18 10
  335.0 22.66 22
  335.1 34.12 34
  335.2 34.46 34
  335.3 22.84 22
  335.4 9.34 9
  384.8 5.54 5
  384.9 7.35 7
  385.0 10.33 10
  385.1 14.21 14
  385.2 16.99 16
  385.3 16.01 15
  385.4 11.41 11
  385.5 6.8 6
//