ACCESSION: MSBNK-RIKEN_NPDepo-NGA02607
RECORD_TITLE: 7-Dehydroxy-4-demethylpodophyllotoxin; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [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$SPLASH: splash10-000i-0039000000-7af0025c85271def7db1
PK$NUM_PEAK: 165
PK$PEAK: m/z int. rel.int.
  84.5 2.93 2
  84.6 4.6 4
  84.7 6.61 6
  84.8 7.53 7
  84.9 6.57 6
  85.0 4.49 4
  184.4 2.02 2
  184.5 5.54 5
  184.6 11.31 11
  184.7 15.88 15
  184.8 16.41 16
  184.9 13.66 13
  185.0 10.44 10
  229.0 2.27 2
  229.1 4.77 4
  229.2 8.13 8
  229.3 9.6 9
  229.4 7.83 7
  229.5 4.74 4
  238.4 2.14 2
  238.5 4.12 4
  238.6 8.26 8
  238.7 12.48 12
  238.8 13.36 13
  238.9 9.97 9
  239.0 5.15 5
  239.1 2.13 2
  239.4 0.73 0
  239.5 4.59 4
  239.6 15.06 15
  239.7 26.03 26
  239.8 27.88 27
  239.9 18.76 18
  240.0 7.23 7
  278.8 1.63 1
  278.9 2.76 2
  279.0 6.31 6
  279.1 12.17 12
  279.2 17.33 17
  279.3 17.82 17
  279.4 12.97 12
  279.5 6.52 6
  279.6 2.49 2
  285.5 1.59 1
  285.6 3.57 3
  285.7 8.39 8
  285.8 13.16 13
  285.9 13.53 13
  286.0 9.0 8
  286.1 3.73 3
  293.0 3.58 3
  293.1 6.51 6
  293.2 9.68 9
  293.3 10.21 10
  293.4 7.46 7
  293.5 3.96 3
  293.8 3.5 3
  293.9 4.87 4
  294.0 6.3 6
  294.1 6.65 6
  294.2 5.32 5
  298.5 3.01 3
  298.6 4.08 4
  298.7 5.51 5
  298.8 7.91 7
  298.9 11.08 11
  299.0 13.28 13
  299.1 12.7 12
  299.2 9.21 9
  299.5 2.09 2
  299.6 9.92 9
  299.7 27.48 27
  299.8 44.84 44
  299.9 48.51 48
  300.0 35.89 35
  300.1 19.13 19
  300.2 9.99 9
  300.5 6.86 6
  300.6 12.02 12
  300.7 18.54 18
  300.8 23.75 23
  300.9 28.12 28
  301.0 31.93 31
  301.1 32.64 32
  301.2 27.52 27
  301.3 17.64 17
  301.4 7.7 7
  301.5 1.98 1
  304.7 2.59 2
  304.8 4.41 4
  304.9 6.49 6
  305.0 7.04 7
  305.1 5.52 5
  305.2 3.37 3
  306.5 0.68 0
  306.6 1.14 1
  306.7 7.23 7
  306.8 20.74 20
  306.9 35.13 35
  307.0 39.43 39
  307.1 30.01 29
  307.2 14.84 14
  307.3 4.28 4
  307.9 2.73 2
  308.0 4.36 4
  308.1 6.67 6
  308.2 8.51 8
  308.3 8.34 8
  308.4 6.01 6
  310.8 3.33 3
  310.9 4.86 4
  311.0 6.47 6
  311.1 6.81 6
  311.2 5.41 5
  311.3 3.44 3
  332.4 2.69 2
  332.5 3.79 3
  332.6 5.51 5
  332.7 6.65 6
  332.8 6.13 6
  332.9 4.42 4
  334.8 0.38 0
  334.9 2.94 2
  335.0 12.3 12
  335.1 27.01 26
  335.2 38.12 38
  335.3 36.42 36
  335.4 22.87 22
  335.5 8.2 8
  335.6 1.19 1
  338.7 2.31 2
  338.8 3.45 3
  338.9 7.98 7
  339.0 15.91 15
  339.1 22.66 22
  339.2 22.58 22
  339.3 15.36 15
  339.4 6.59 6
  339.5 1.61 1
  366.5 3.4 3
  366.6 4.69 4
  366.7 6.28 6
  366.8 7.64 7
  366.9 8.69 8
  367.0 10.0 9
  367.1 11.37 11
  367.2 11.27 11
  367.3 8.77 8
  367.4 5.23 5
  384.2 1.36 1
  384.3 1.85 1
  384.4 8.01 8
  384.5 20.5 20
  384.6 34.32 34
  384.7 46.94 46
  384.8 62.19 62
  384.9 80.22 80
  385.0 93.23 93
  385.1 97.56 97
  385.2 97.08 96
  385.3 89.77 89
  385.4 67.46 67
  385.5 33.98 33
  385.6 7.89 7
  385.7 0.98 0
//