ACCESSION: MSBNK-RIKEN_NPDepo-NGA00009
RECORD_TITLE: Linichlorin A; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant
COMMENT: SubCategory_DNP: Sesquiterpenoids

CH$NAME: Linichlorin A
CH$COMPOUND_CLASS: Terpenoids
CH$FORMULA: C₁₉H₂₃ClO₆
CH$EXACT_MASS: 382.8446
CH$SMILES: C=C(C)C(=O)O[C@H]1CC(=C)C2C[C@@H](O)[C@@](O)(CCl)C2[C@H]2OC(=O)C(=C)C12
CH$IUPAC: InChI=1S/C19H23ClO6/c1-8(2)17(22)25-12-5-9(3)11-6-13(21)19(24,7-20)15(11)16-14(12)10(4)18(23)26-16/h11-16,21,24H,1,3-7H2,2H3/t11?,12-,13+,14?,15?,16-,19-/m0/s1
CH$LINK: CAS 62462-98-0
CH$LINK: CHEMSPIDER 158587
CH$LINK: INCHIKEY ONMAQPPVCANFPB-WZKNLRRUSA-N

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$SPLASH: splash10-004i-0191000000-e54d1a3f56c4498fa3be
PK$NUM_PEAK: 150
PK$PEAK: m/z int. rel.int.
  68.7 2.66 2
  68.8 4.16 4
  68.9 6.31 6
  69.0 8.27 8
  69.1 9.06 9
  69.2 8.34 8
  69.3 6.44 6
  69.4 3.95 3
  182.5 2.08 2
  182.6 3.97 3
  182.7 7.1 7
  182.8 10.79 10
  182.9 14.75 14
  183.0 18.9 18
  183.1 22.23 22
  183.2 22.81 22
  183.3 19.67 19
  183.4 13.83 13
  183.5 7.46 7
  183.6 2.53 2
  188.7 1.7 1
  188.8 3.65 3
  188.9 5.88 5
  189.0 7.49 7
  189.1 7.93 7
  189.2 7.35 7
  189.3 6.02 6
  189.4 4.08 4
  189.5 1.97 1
  196.8 2.01 2
  196.9 3.65 3
  197.0 6.41 6
  197.1 9.35 9
  197.2 10.43 10
  197.3 8.44 8
  197.4 4.57 4
  197.5 1.25 1
  206.7 1.64 1
  206.8 3.36 3
  206.9 5.58 5
  207.0 7.04 7
  207.1 6.53 6
  207.2 4.33 4
  207.3 2.0 1
  214.7 0.69 0
  214.8 2.72 2
  214.9 7.07 7
  215.0 12.09 12
  215.1 14.55 14
  215.2 12.6 12
  215.3 7.72 7
  215.4 3.1 3
  224.7 1.51 1
  224.8 2.77 2
  224.9 4.41 4
  225.0 6.14 6
  225.1 7.54 7
  225.2 8.05 8
  225.3 7.11 7
  225.4 4.79 4
  225.5 2.14 2
  232.6 2.22 2
  232.7 4.24 4
  232.8 7.44 7
  232.9 11.4 11
  233.0 15.3 15
  233.1 18.07 18
  233.2 18.44 18
  233.3 15.34 15
  233.4 9.39 9
  233.5 3.31 3
  242.6 3.27 3
  242.7 4.32 4
  242.8 5.94 5
  242.9 8.45 8
  243.0 11.39 11
  243.1 13.64 13
  243.2 14.14 14
  243.3 12.29 12
  243.4 8.35 8
  243.5 3.82 3
  260.5 2.18 2
  260.6 3.64 3
  260.7 7.32 7
  260.8 12.77 12
  260.9 17.62 17
  261.0 19.89 19
  261.1 19.55 19
  261.2 17.28 17
  261.3 13.1 13
  261.4 7.52 7
  261.5 2.46 2
  268.7 1.63 1
  268.8 3.83 3
  268.9 6.28 6
  269.0 8.22 8
  269.1 9.23 9
  269.2 9.0 8
  269.3 7.41 7
  269.4 4.84 4
  269.5 2.2 2
  278.1 0.4 0
  278.2 1.88 1
  278.3 4.38 4
  278.4 6.91 6
  278.5 9.46 9
  278.6 15.22 15
  278.7 28.79 28
  278.8 50.35 50
  278.9 73.43 73
  279.0 90.76 90
  279.1 99.98 99
  279.2 99.72 99
  279.3 85.25 85
  279.4 55.65 55
  279.5 22.13 22
  279.6 1.35 1
  296.5 1.19 1
  296.6 3.98 3
  296.7 9.41 9
  296.8 16.99 16
  296.9 24.9 24
  297.0 30.59 30
  297.1 32.78 32
  297.2 32.14 32
  297.3 28.93 28
  297.4 22.03 22
  297.5 12.01 11
  297.6 3.01 3
  364.7 1.2 1
  364.8 3.11 3
  364.9 6.28 6
  365.0 8.67 8
  365.1 8.57 8
  365.2 6.4 6
  365.3 3.79 3
  382.4 1.66 1
  382.5 2.91 2
  382.6 5.18 5
  382.7 10.24 10
  382.8 19.26 19
  382.9 30.36 30
  383.0 38.6 38
  383.1 40.02 39
  383.2 35.55 35
  383.3 29.06 29
  383.4 22.19 22
  383.5 14.03 14
  383.6 5.46 5
  383.7 0.27 0
//