MassBank Record: NGA00012



 Linichlorin A; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NGA00012
RECORD_TITLE: Linichlorin A; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa TCSRS, RIKEN, Okano ACSRS, RIKEN, CSRS, RIKEN
LICENSE: BY-CC
COMMENT: Origin: Plant
COMMENT: SubCategory_DNP: Sesquiterpenoids

CH$NAME: Linichlorin A CH$COMPOUND_CLASS: Terpenoids CH$FORMULA: C19H23ClO6 CH$EXACT_MASS: 382.84456 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: PUBCHEM CID: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$SPLASH: splash10-016r-0910000000-868a26e711c8b0e7c486 PK$NUM_PEAK: 481 PK$PEAK: m/z int. rel.int. 68.2 1.11 1 68.3 2.57 2 68.4 4.96 4 68.5 6.88 6 68.6 8.25 8 68.7 11.98 11 68.8 20.08 20 68.9 30.6 30 69.0 38.99 38 69.1 41.41 41 69.2 35.93 35 69.3 23.86 23 69.4 10.61 10 69.5 2.12 2 76.6 1.37 1 76.7 4.15 4 76.8 9.0 8 76.9 13.44 13 77.0 15.41 15 77.1 14.97 14 77.2 12.88 12 77.3 9.31 9 77.4 4.94 4 90.6 2.42 2 90.7 4.15 4 90.8 7.64 7 90.9 12.12 12 91.0 15.67 15 91.1 16.02 16 91.2 12.73 12 91.3 7.87 7 91.4 4.13 4 92.5 1.03 1 92.6 5.34 5 92.7 13.25 13 92.8 20.04 20 92.9 20.69 20 93.0 15.64 15 93.1 9.96 9 93.2 6.98 6 93.3 5.7 5 93.4 4.13 4 102.8 2.12 2 102.9 3.47 3 103.0 4.88 4 103.1 5.55 5 103.2 4.77 4 103.3 2.9 2 104.5 1.13 1 104.6 2.6 2 104.7 5.82 5 104.8 10.25 10 104.9 13.83 13 105.0 14.52 14 105.1 12.29 12 105.2 9.04 9 105.3 6.47 6 105.4 4.77 4 105.5 3.24 3 116.6 3.68 3 116.7 6.68 6 116.8 10.43 10 116.9 12.46 12 117.0 12.22 12 117.1 11.36 11 117.2 10.6 10 117.3 8.81 8 117.4 5.55 5 117.5 2.35 2 118.5 3.7 3 118.6 5.12 5 118.7 8.56 8 118.8 12.98 12 118.9 15.96 15 119.0 16.22 16 119.1 14.99 14 119.2 13.96 13 119.3 12.63 12 119.4 9.43 9 119.5 4.79 4 121.0 2.21 2 121.1 3.87 3 121.2 5.55 5 121.3 5.91 5 121.4 4.47 4 127.8 2.79 2 127.9 4.62 4 128.0 6.35 6 128.1 6.47 6 128.2 4.92 4 128.5 2.38 2 128.6 3.96 3 128.7 7.73 7 128.8 12.68 12 128.9 16.68 16 129.0 19.26 19 129.1 21.62 21 129.2 23.62 23 129.3 23.0 22 129.4 18.25 18 129.5 10.89 10 129.6 4.54 4 130.6 0.92 0 130.7 6.11 6 130.8 15.61 15 130.9 24.57 24 131.0 28.26 28 131.1 26.59 26 131.2 22.33 22 131.3 17.02 17 131.4 10.94 10 131.5 5.29 5 140.4 2.05 2 140.5 3.48 3 140.6 7.97 7 140.7 16.44 16 140.8 26.77 26 140.9 34.98 34 141.0 38.75 38 141.1 38.96 38 141.2 37.04 37 141.3 32.09 32 141.4 22.71 22 141.5 11.15 11 141.8 4.76 4 141.9 8.13 8 142.0 10.27 10 142.1 10.55 10 142.2 9.56 9 142.3 7.52 7 142.6 5.11 5 142.7 12.43 12 142.8 23.22 23 142.9 33.57 33 143.0 41.27 41 143.1 46.13 46 143.2 46.54 46 143.3 39.46 39 143.4 25.37 25 143.5 10.83 10 143.6 1.81 1 144.6 4.32 4 144.7 4.77 4 144.8 7.12 7 144.9 13.06 13 145.0 20.78 20 145.1 26.06 26 145.2 26.0 25 145.3 20.56 20 145.4 12.09 12 145.5 4.31 4 146.4 1.17 1 146.5 2.89 2 146.6 5.27 5 146.7 7.42 7 146.8 9.02 9 146.9 10.31 10 147.0 11.39 11 147.1 11.66 11 147.2 10.28 10 147.3 7.25 7 147.4 3.79 3 152.5 2.27 2 152.6 3.57 3 152.7 6.15 6 152.8 9.42 9 152.9 11.47 11 153.0 11.6 11 153.1 12.17 12 153.2 14.97 14 153.3 17.01 16 153.4 13.79 13 153.7 7.45 7 153.8 16.82 16 153.9 23.19 23 154.0 23.03 23 154.1 19.16 19 154.2 15.5 15 154.3 12.78 12 154.6 5.24 5 154.7 10.21 10 154.8 24.27 24 154.9 40.08 40 155.0 49.63 49 155.1 50.99 50 155.2 47.24 47 155.3 39.79 39 155.4 28.19 28 155.5 15.01 14 155.6 5.53 5 156.6 8.44 8 156.7 11.33 11 156.8 15.33 15 156.9 18.99 18 157.0 23.4 23 157.1 30.7 30 157.2 38.48 38 157.3 39.52 39 157.4 30.29 30 157.5 16.36 16 157.6 6.47 6 158.5 3.93 3 158.6 6.79 6 158.7 11.68 11 158.8 16.96 16 158.9 21.28 21 159.0 26.05 26 159.1 32.16 32 159.2 35.78 35 159.3 32.02 31 159.4 21.72 21 159.5 10.68 10 159.6 3.72 3 164.5 2.71 2 164.6 4.1 4 164.7 6.39 6 164.8 10.97 10 164.9 18.11 18 165.0 25.68 25 165.1 29.92 29 165.2 27.78 27 165.3 19.75 19 165.4 10.48 10 165.7 9.1 9 165.8 12.5 12 165.9 15.0 14 166.0 16.65 16 166.1 17.32 17 166.2 16.93 16 166.3 15.57 15 166.4 12.95 12 166.5 8.58 8 166.7 2.13 2 166.8 6.77 6 166.9 15.59 15 167.0 22.73 22 167.1 23.99 23 167.2 19.75 19 167.3 13.07 13 167.4 7.12 7 168.5 7.58 7 168.6 10.82 10 168.7 20.82 20 168.8 41.36 41 168.9 68.1 68 169.0 90.22 90 169.1 100.0 99 169.2 97.03 96 169.3 83.33 83 169.4 60.12 60 169.5 32.13 32 169.6 8.87 8 169.7 0.07 0 169.9 0.82 0 170.0 2.96 2 170.1 3.98 3 170.2 4.08 4 170.3 4.2 4 170.4 4.45 4 170.5 4.55 4 170.6 4.64 4 170.7 6.04 6 170.8 9.37 9 170.9 13.13 13 171.0 15.7 15 171.1 17.45 17 171.2 19.5 19 171.3 20.44 20 171.4 17.09 17 171.5 9.6 9 171.6 2.49 2 172.6 1.91 1 172.7 4.13 4 172.8 8.57 8 172.9 12.44 12 173.0 12.89 12 173.1 10.29 10 173.2 7.2 7 173.3 4.99 4 173.4 3.24 3 174.9 2.75 2 175.0 4.95 4 175.1 7.28 7 175.2 8.74 8 175.3 8.64 8 175.4 6.7 6 175.5 3.7 3 178.1 2.17 2 178.2 3.89 3 178.3 5.97 5 178.4 9.18 9 178.5 15.0 14 178.6 23.72 23 178.7 34.63 34 178.8 48.47 48 178.9 66.27 66 179.0 84.36 84 179.1 94.35 94 179.2 90.19 90 179.3 72.96 72 179.4 48.85 48 179.5 25.5 25 179.6 9.93 9 179.7 3.66 3 180.6 3.07 3 180.7 8.83 8 180.8 15.68 15 180.9 19.72 19 181.0 21.43 21 181.1 24.11 24 181.2 28.1 28 181.3 29.17 29 181.4 23.69 23 181.5 13.74 13 181.6 5.56 5 182.0 5.2 5 182.1 6.31 6 182.2 9.75 9 182.3 12.64 12 182.4 11.6 11 182.7 6.91 6 182.8 14.14 14 182.9 22.03 22 183.0 26.43 26 183.1 26.38 26 183.2 23.61 23 183.3 19.22 19 183.4 13.17 13 183.6 6.52 6 183.7 12.93 12 183.8 22.29 22 183.9 28.48 28 184.0 30.59 30 184.1 31.38 31 184.2 30.82 30 184.3 26.15 26 184.4 18.3 18 184.6 15.26 15 184.7 20.19 20 184.8 22.37 22 184.9 22.23 22 185.0 25.2 25 185.1 33.55 33 185.2 42.62 42 185.3 44.42 44 185.4 34.68 34 185.5 17.68 17 185.6 3.34 3 186.8 3.33 3 186.9 5.93 5 187.0 10.83 10 187.1 16.33 16 187.2 18.56 18 187.3 15.34 15 187.4 8.88 8 187.5 3.38 3 188.4 1.47 1 188.5 2.83 2 188.6 8.74 8 188.7 21.42 21 188.8 36.59 36 188.9 45.89 45 189.0 45.93 45 189.1 43.61 43 189.2 46.43 46 189.3 49.96 49 189.4 43.01 42 189.5 24.57 24 189.6 6.3 6 189.7 0.07 0 190.7 1.41 1 190.8 3.5 3 190.9 5.8 5 191.0 6.73 6 191.1 5.75 5 191.2 3.78 3 196.4 3.7 3 196.5 4.42 4 196.6 7.6 7 196.7 17.27 17 196.8 35.66 35 196.9 59.21 59 197.0 77.13 77 197.1 80.23 80 197.2 69.99 69 197.3 54.25 54 197.4 37.13 37 197.5 19.6 19 197.6 5.4 5 200.7 1.12 1 200.8 3.49 3 200.9 7.5 7 201.0 10.98 10 201.1 11.03 11 201.2 7.31 7 201.3 2.7 2 202.6 1.32 1 202.7 3.56 3 202.8 6.64 6 202.9 8.4 8 203.0 7.35 7 203.1 4.54 4 204.6 2.93 2 204.7 4.46 4 204.8 6.21 6 204.9 8.3 8 205.0 10.34 10 205.1 11.35 11 205.2 10.52 10 205.3 7.91 7 205.4 4.53 4 206.3 4.51 4 206.4 5.65 5 206.5 7.27 7 206.6 11.14 11 206.7 20.36 20 206.8 34.76 34 206.9 47.25 47 207.0 49.42 49 207.1 41.15 41 207.2 30.11 30 207.3 21.67 21 207.4 14.84 14 207.5 7.94 7 207.6 2.82 2 214.3 1.51 1 214.4 3.54 3 214.5 7.04 7 214.6 12.18 12 214.7 18.36 18 214.8 24.35 24 214.9 29.24 29 215.0 33.03 32 215.1 35.38 35 215.2 34.23 34 215.3 27.32 27 215.4 15.89 15 215.5 5.24 5 224.6 0.89 0 224.7 4.09 4 224.8 10.19 10 224.9 17.1 17 225.0 22.6 22 225.1 26.38 26 225.2 27.74 27 225.3 24.03 24 225.4 14.77 14 225.5 4.77 4 232.4 2.49 2 232.5 4.51 4 232.6 7.66 7 232.7 13.88 13 232.8 25.16 25 232.9 38.74 38 233.0 47.86 47 233.1 48.31 48 233.2 41.83 41 233.3 31.92 31 233.4 20.4 20 233.5 9.3 9 233.6 2.01 2 242.6 2.68 2 242.7 3.98 3 242.8 5.75 5 242.9 7.95 7 243.0 9.83 9 243.1 10.38 10 243.2 9.27 9 243.3 6.99 6 243.4 4.36 4 260.8 3.54 3 260.9 4.79 4 261.0 6.3 6 261.1 7.23 7 261.2 6.65 6 261.3 4.81 4 278.9 2.08 2 279.0 4.19 4 279.1 6.4 6 279.2 6.71 6 279.3 4.66 4 //