ACCESSION: MSBNK-RIKEN_NPDepo-NGA02606
RECORD_TITLE: 7-Dehydroxy-4-demethylpodophyllotoxin; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [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$SPLASH: splash10-000i-0009000000-7e5e7feefb498c9ba299
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  300.4 1.25 1
  300.5 2.59 2
  300.6 5.19 5
  300.7 8.91 8
  300.8 12.52 12
  300.9 14.33 14
  301.0 13.92 13
  301.1 12.76 12
  301.2 12.02 12
  301.3 10.74 10
  301.4 7.68 7
  301.5 3.8 3
  334.4 1.28 1
  334.5 2.53 2
  334.6 4.74 4
  334.7 6.28 6
  334.8 5.8 5
  338.7 1.6 1
  338.8 2.97 2
  338.9 5.68 5
  339.0 8.1 8
  339.1 8.03 8
  339.2 5.39 5
  339.3 2.41 2
  366.9 2.24 2
  367.0 3.65 3
  367.1 5.66 5
  367.2 6.47 6
  367.3 5.28 5
  367.4 3.1 3
  384.3 0.84 0
  384.4 4.25 4
  384.5 14.04 14
  384.6 28.06 28
  384.7 43.71 43
  384.8 56.68 56
  384.9 66.22 66
  385.0 75.26 75
  385.1 87.29 87
  385.2 99.41 99
  385.3 99.76 99
  385.4 78.6 78
  385.5 42.59 42
  385.6 11.07 11
  385.7 0.0 0
//