ACCESSION: MSBNK-RIKEN_NPDepo-NGA03757
RECORD_TITLE: Podophyllotoxin; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+HCOO]-
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant, Organic chemicals, Polycyclic compounds, Naphthalenes

CH$NAME: Podophyllotoxin
CH$COMPOUND_CLASS: Polycyclic aromatic natural products
CH$FORMULA: C₂₂H₂₂O₈
CH$EXACT_MASS: 414.4158
CH$SMILES: COc1cc([C@@H]2c3cc4c(cc3[C@H](O)C3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC
CH$IUPAC: InChI=1S/C22H22O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-20,23H,8-9H2,1-3H3/t13?,18-,19+,20+/m1/s1
CH$LINK: CAS 518-28-5
CH$LINK: CHEMSPIDER 10162 4699 24774779 25027419
CH$LINK: INCHIKEY YJGVMLPVUAXIQN-DPUNPDONSA-N
CH$LINK: PUBCHEM CID:6610290

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$SPLASH: splash10-0a4i-0030910000-06aa4301a841b808754f
PK$NUM_PEAK: 256
PK$PEAK: m/z int. rel.int.
  74.0 5.03 5
  74.1 6.48 6
  74.2 7.56 7
  74.3 7.4 7
  107.9 5.59 5
  108.0 7.01 7
  108.1 8.02 8
  108.2 7.86 7
  192.4 5.14 5
  192.5 6.7 6
  192.6 7.74 7
  192.7 7.38 7
  257.7 4.79 4
  257.8 6.25 6
  257.9 7.16 7
  258.0 6.85 6
  258.1 5.8 5
  258.2 5.13 5
  258.3 5.54 5
  258.4 6.66 6
  258.5 7.45 7
  258.6 7.19 7
  258.7 6.11 6
  258.8 5.14 5
  258.9 5.04 5
  259.0 5.72 5
  259.1 6.41 6
  259.2 6.41 6
  259.3 5.79 5
  259.4 5.19 5
  259.5 5.26 5
  259.6 6.12 6
  259.7 7.22 7
  259.8 7.74 7
  259.9 7.21 7
  269.8 5.11 5
  269.9 6.6 6
  270.0 7.73 7
  270.1 7.6 7
  285.2 5.18 5
  285.3 6.62 6
  285.4 7.58 7
  285.5 7.36 7
  285.6 6.29 6
  285.7 5.3 5
  285.8 5.08 5
  285.9 5.61 5
  286.0 6.32 6
  286.1 6.54 6
  286.2 5.98 5
  286.3 5.11 5
  286.4 4.78 4
  286.5 5.45 5
  286.6 6.62 6
  286.7 7.24 7
  286.8 6.85 6
  286.9 5.96 5
  287.0 5.5 5
  287.1 5.9 5
  287.2 6.72 6
  287.3 7.09 7
  287.4 6.56 6
  287.5 5.51 5
  287.6 4.77 4
  287.7 4.94 4
  287.8 5.92 5
  287.9 6.96 6
  288.0 7.22 7
  288.1 6.47 6
  288.2 5.36 5
  288.3 4.87 4
  288.4 5.37 5
  288.5 6.27 6
  288.6 6.65 6
  288.7 6.14 6
  288.8 5.22 5
  288.9 4.72 4
  289.0 5.1 5
  289.1 6.08 6
  289.2 6.92 6
  289.3 7.06 7
  289.4 6.48 6
  289.5 5.7 5
  289.6 5.35 5
  289.7 5.8 5
  289.8 6.73 6
  289.9 7.32 7
  290.0 6.93 6
  379.9 5.26 5
  380.0 6.61 6
  380.1 7.58 7
  380.2 7.42 7
  382.6 6.84 6
  382.7 7.81 7
  382.8 8.97 8
  382.9 10.79 10
  383.0 11.93 11
  383.1 10.99 10
  383.2 8.92 8
  383.3 7.57 7
  399.8 5.06 5
  399.9 6.86 6
  400.0 8.27 8
  400.1 8.09 8
  413.2 5.04 5
  413.3 6.47 6
  413.4 7.33 7
  413.5 6.97 6
  430.5 4.37 4
  430.6 7.09 7
  430.7 13.04 13
  430.8 22.98 22
  430.9 33.28 33
  431.0 36.47 36
  431.1 28.99 28
  431.2 16.35 16
  431.3 7.26 7
  442.6 5.24 5
  442.7 6.67 6
  442.8 7.82 7
  442.9 7.78 7
  450.3 4.88 4
  450.4 6.33 6
  450.5 7.52 7
  450.6 7.59 7
  458.2 4.31 4
  458.3 4.81 4
  458.4 10.95 10
  458.5 27.28 27
  458.6 48.04 47
  458.7 57.95 57
  458.8 50.68 50
  458.9 42.67 42
  459.0 55.37 55
  459.1 82.87 82
  459.2 93.59 93
  459.3 69.82 69
  459.4 30.03 29
  459.5 3.61 3
  459.7 1.57 1
  459.8 4.18 4
  459.9 5.4 5
  460.0 6.59 6
  460.1 7.38 7
  460.2 7.2 7
  460.3 6.2 6
  460.4 5.18 5
  460.5 4.97 4
  460.6 5.71 5
  460.7 6.68 6
  460.8 6.91 6
  460.9 6.18 6
  461.0 5.26 5
  461.1 5.09 5
  461.2 5.85 5
  461.3 6.79 6
  461.4 7.05 7
  461.5 6.39 6
  461.6 5.39 5
  461.7 4.87 4
  461.8 5.25 5
  461.9 6.22 6
  462.0 7.05 7
  462.1 7.08 7
  462.2 6.29 6
  462.3 5.3 5
  462.4 4.92 4
  462.5 5.46 5
  462.6 6.47 6
  462.7 7.07 7
  462.8 6.7 6
  462.9 5.62 5
  463.0 4.79 4
  463.1 4.91 4
  463.2 5.86 5
  463.3 6.77 6
  463.4 6.88 6
  463.5 6.16 6
  463.6 5.34 5
  463.7 5.24 5
  463.8 6.01 6
  463.9 6.99 6
  464.0 7.32 7
  464.1 6.63 6
  464.2 5.43 5
  464.3 4.67 4
  464.4 4.96 4
  464.5 5.98 5
  464.6 6.76 6
  464.7 6.57 6
  464.8 5.67 5
  464.9 4.99 4
  465.0 5.24 5
  465.1 6.33 6
  465.2 7.37 7
  465.3 7.45 7
  491.9 4.8 4
  492.0 6.61 6
  492.1 8.02 8
  492.2 7.93 7
  495.1 4.87 4
  495.2 6.31 6
  495.3 7.4 7
  495.4 7.28 7
  495.5 6.14 6
  495.6 5.06 5
  495.7 5.05 5
  495.8 6.09 6
  495.9 7.26 7
  496.0 7.52 7
  570.0 4.73 4
  570.1 6.27 6
  570.2 7.33 7
  570.3 7.1 7
  570.4 5.93 5
  570.5 5.01 5
  570.6 5.11 5
  570.7 5.95 5
  570.8 6.58 6
  570.9 6.34 6
  571.0 5.46 5
  571.1 4.78 4
  571.2 4.97 4
  571.3 5.93 5
  571.4 6.94 6
  571.5 7.29 7
  571.6 6.75 6
  571.7 5.72 5
  571.8 4.99 4
  571.9 5.17 5
  572.0 6.11 6
  572.1 6.9 6
  572.2 6.74 6
  572.3 5.69 5
  572.4 4.68 4
  572.5 4.63 4
  572.6 5.6 5
  572.7 6.72 6
  572.8 7.01 7
  572.9 6.25 6
  573.0 5.12 5
  573.1 4.59 4
  573.2 5.06 5
  573.3 6.08 6
  573.4 6.77 6
  573.5 6.54 6
  573.6 5.59 5
  573.7 4.81 4
  573.8 4.98 4
  573.9 6.09 6
  574.0 7.22 7
  574.1 7.37 7
  591.1 5.38 5
  591.2 6.84 6
  591.3 7.97 7
  591.4 7.8 7
//