MassBank Record: NGA00011



 Linichlorin A; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NGA00011
RECORD_TITLE: Linichlorin A; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [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$SPLASH: splash10-0019-0960000000-36ce3fffc4d10ca7a08c PK$NUM_PEAK: 472 PK$PEAK: m/z int. rel.int. 68.1 2.27 2 68.2 4.5 4 68.3 6.37 6 68.4 6.97 6 68.5 7.01 7 68.6 8.57 8 68.7 13.68 13 68.8 22.86 22 68.9 33.34 33 69.0 40.36 40 69.1 41.49 41 69.2 38.01 37 69.3 31.18 31 69.4 20.88 20 69.5 9.2 9 69.6 1.3 1 76.6 2.11 2 76.7 4.22 4 76.8 6.48 6 76.9 7.39 7 77.0 6.58 6 77.1 5.13 5 77.2 3.93 3 90.7 2.61 2 90.8 4.73 4 90.9 6.48 6 91.0 7.26 7 91.1 7.35 7 91.2 6.67 6 91.3 4.88 4 92.6 1.87 1 92.7 3.5 3 92.8 5.43 5 92.9 6.55 6 93.0 6.3 6 93.1 5.41 5 93.2 4.93 4 93.3 4.73 4 93.4 3.95 3 118.6 2.13 2 118.7 3.86 3 118.8 6.51 6 118.9 9.42 9 119.0 10.94 10 119.1 9.63 9 119.2 6.37 6 119.3 3.65 3 120.7 2.08 2 120.8 4.37 4 120.9 6.71 6 121.0 7.46 7 121.1 6.08 6 121.2 3.8 3 128.6 0.84 0 128.7 1.82 1 128.8 6.09 6 128.9 11.91 11 129.0 16.08 16 129.1 17.06 17 129.2 15.47 15 129.3 11.92 11 129.4 7.0 6 129.5 2.49 2 140.5 3.29 3 140.6 6.05 6 140.7 12.37 12 140.8 19.81 19 140.9 24.73 24 141.0 25.37 25 141.1 22.44 22 141.2 17.31 17 141.3 11.12 11 141.4 5.23 5 142.7 5.84 5 142.8 7.89 7 142.9 11.86 11 143.0 15.95 15 143.1 17.8 17 143.2 16.3 16 143.3 12.06 12 143.4 6.78 6 143.5 2.51 2 144.7 2.99 2 144.8 4.56 4 144.9 7.27 7 145.0 11.07 11 145.1 13.85 13 145.2 13.54 13 145.3 10.55 10 145.4 6.92 6 145.5 4.0 3 146.4 1.03 1 146.5 3.53 3 146.6 7.24 7 146.7 9.69 9 146.8 9.99 9 146.9 10.38 10 147.0 13.14 13 147.1 17.05 17 147.2 18.47 18 147.3 15.48 15 147.4 9.55 9 147.5 3.86 3 154.5 1.46 1 154.6 7.01 7 154.7 16.9 16 154.8 29.97 29 154.9 42.4 42 155.0 47.73 47 155.1 41.76 41 155.2 27.82 27 155.3 14.05 14 155.4 5.59 5 155.5 2.34 2 156.5 1.95 1 156.6 3.82 3 156.7 8.23 8 156.8 16.83 16 156.9 27.52 27 157.0 34.57 34 157.1 34.14 34 157.2 28.71 28 157.3 22.96 22 157.4 17.6 17 157.5 10.88 10 157.6 4.07 4 158.5 0.89 0 158.6 2.83 2 158.7 7.25 7 158.8 13.7 13 158.9 20.77 20 159.0 26.31 26 159.1 27.73 27 159.2 23.59 23 159.3 15.35 15 159.4 6.89 6 159.5 1.62 1 164.2 1.86 1 164.3 3.53 3 164.4 4.96 4 164.5 5.13 5 164.6 4.48 4 164.7 4.92 4 164.8 8.9 8 164.9 15.44 15 165.0 20.15 20 165.1 19.85 19 165.2 15.72 15 165.3 11.14 11 165.4 8.0 7 166.6 3.41 3 166.7 8.18 8 166.8 12.1 12 166.9 12.25 12 167.0 9.83 9 167.1 9.14 9 167.2 11.86 11 167.3 14.19 14 167.4 11.83 11 167.5 5.87 5 168.2 2.02 2 168.3 4.55 4 168.4 8.2 8 168.5 11.28 11 168.6 13.34 13 168.7 17.16 17 168.8 27.32 27 168.9 43.54 43 169.0 57.71 57 169.1 62.28 62 169.2 59.16 59 169.3 54.16 54 169.4 46.54 46 169.5 32.23 32 169.6 14.29 14 169.7 2.23 2 170.5 1.18 1 170.6 2.58 2 170.7 6.24 6 170.8 12.01 11 170.9 18.39 18 171.0 22.39 22 171.1 21.37 21 171.2 15.81 15 171.3 9.37 9 171.4 5.24 5 171.5 3.41 3 172.5 1.91 1 172.6 4.08 4 172.7 5.92 5 172.8 6.42 6 172.9 6.09 6 173.0 6.47 6 173.1 8.05 8 173.2 9.29 9 173.3 8.24 8 173.4 5.0 4 174.7 1.88 1 174.8 4.59 4 174.9 8.34 8 175.0 10.79 10 175.1 10.11 10 175.2 7.22 7 175.3 4.54 4 178.5 2.5 2 178.6 4.48 4 178.7 11.16 11 178.8 22.39 22 178.9 35.29 35 179.0 45.05 45 179.1 47.49 47 179.2 41.37 41 179.3 29.18 29 179.4 15.75 15 179.5 5.51 5 180.6 2.59 2 180.7 6.05 6 180.8 10.76 10 180.9 14.57 14 181.0 16.88 16 181.1 18.55 18 181.2 18.89 18 181.3 15.95 15 181.4 9.96 9 181.5 4.08 4 182.4 1.15 1 182.5 2.62 2 182.6 8.0 7 182.7 18.41 18 182.8 31.16 31 182.9 41.23 41 183.0 46.27 46 183.1 47.87 47 183.2 46.83 46 183.3 40.27 40 183.4 26.49 26 183.5 10.39 10 183.7 2.1 2 183.8 9.89 9 183.9 21.29 21 184.0 29.83 29 184.1 32.29 32 184.2 29.19 29 184.3 23.04 23 184.4 15.65 15 184.6 7.29 7 184.7 13.13 13 184.8 23.19 23 184.9 31.81 31 185.0 38.2 38 185.1 44.23 44 185.2 46.86 46 185.3 40.31 40 185.4 25.38 25 185.5 10.2 10 185.6 2.4 2 186.5 0.95 0 186.6 3.48 3 186.7 7.36 7 186.8 10.91 10 186.9 14.26 14 187.0 19.96 19 187.1 28.45 28 187.2 34.58 34 187.3 31.97 31 187.4 20.62 20 187.5 7.67 7 187.6 0.63 0 188.4 3.56 3 188.5 5.47 5 188.6 9.9 9 188.7 19.78 19 188.8 39.83 39 188.9 68.79 68 189.0 93.82 93 189.1 99.94 99 189.2 85.48 85 189.3 61.46 61 189.4 37.73 37 189.5 17.66 17 189.6 3.8 3 190.5 2.27 2 190.6 4.13 4 190.7 5.68 5 190.8 6.55 6 190.9 7.41 7 191.0 8.63 8 191.1 9.23 9 191.2 7.88 7 191.3 4.87 4 194.8 2.35 2 194.9 4.71 4 195.0 6.65 6 195.1 7.37 7 195.2 7.0 6 195.3 5.73 5 195.4 3.71 3 196.3 1.84 1 196.4 3.27 3 196.5 5.63 5 196.6 10.96 10 196.7 20.5 20 196.8 33.82 33 196.9 49.63 49 197.0 65.61 65 197.1 77.21 77 197.2 77.99 77 197.3 64.31 64 197.4 40.38 40 197.5 16.74 16 197.6 2.77 2 200.7 2.07 2 200.8 3.53 3 200.9 5.58 5 201.0 7.72 7 201.1 9.01 9 201.2 8.52 8 201.3 6.15 6 201.4 3.07 3 202.6 1.41 1 202.7 4.02 4 202.8 7.76 7 202.9 10.44 10 203.0 9.88 9 203.1 6.31 6 203.2 2.37 2 204.6 0.73 0 204.7 4.04 4 204.8 11.67 11 204.9 20.9 20 205.0 27.54 27 205.1 28.28 28 205.2 22.55 22 205.3 13.08 13 205.4 4.54 4 206.4 2.87 2 206.5 4.38 4 206.6 7.51 7 206.7 13.76 13 206.8 24.05 24 206.9 37.61 37 207.0 51.2 51 207.1 59.53 59 207.2 57.56 57 207.3 44.3 44 207.4 25.56 25 207.5 9.2 9 207.6 0.42 0 214.2 0.59 0 214.3 2.07 2 214.4 5.28 5 214.5 9.88 9 214.6 15.43 15 214.7 21.77 21 214.8 28.3 28 214.9 33.91 33 215.0 38.52 38 215.1 43.05 43 215.2 45.99 45 215.3 42.57 42 215.4 30.29 30 215.5 14.04 14 215.6 2.23 2 216.7 1.97 1 216.8 4.64 4 216.9 7.66 7 217.0 8.82 8 217.1 7.13 7 217.2 4.0 3 218.6 2.21 2 218.7 3.95 3 218.8 5.38 5 218.9 5.67 5 219.0 5.18 5 219.1 4.82 4 219.2 4.57 4 219.3 3.66 3 224.4 2.35 2 224.5 4.25 4 224.6 7.12 7 224.7 11.04 11 224.8 16.79 16 224.9 25.33 25 225.0 36.12 36 225.1 45.53 45 225.2 47.59 47 225.3 38.83 38 225.4 22.81 22 225.5 8.01 8 225.6 0.92 0 232.3 2.72 2 232.4 4.18 4 232.5 8.0 7 232.6 14.01 13 232.7 23.79 23 232.8 41.05 41 232.9 65.27 65 233.0 87.22 87 233.1 95.3 95 233.2 86.45 86 233.3 67.1 67 233.4 44.87 44 233.5 23.92 23 233.6 8.56 8 233.7 0.52 0 234.5 4.2 4 234.6 6.77 6 234.7 10.12 10 234.8 11.54 11 234.9 10.13 10 242.2 0.97 0 242.3 3.04 3 242.4 5.73 5 242.5 8.17 8 242.6 11.8 11 242.7 18.61 18 242.8 26.74 26 242.9 31.02 30 243.0 29.73 29 243.1 27.41 27 243.2 27.93 27 243.3 28.14 28 243.4 22.46 22 243.5 11.62 11 243.6 2.24 2 250.4 1.02 1 250.5 2.63 2 250.6 6.73 6 250.7 12.95 12 250.8 18.46 18 250.9 19.51 19 251.0 15.33 15 251.1 9.69 9 260.3 0.81 0 260.4 2.25 2 260.5 6.34 6 260.6 12.98 12 260.7 21.34 21 260.8 31.38 31 260.9 43.28 43 261.0 55.36 55 261.1 63.43 63 261.2 62.0 61 261.3 48.13 48 261.4 26.23 26 261.5 6.89 6 261.6 0.13 0 278.4 3.05 3 278.5 4.58 4 278.6 7.77 7 278.7 17.38 17 278.8 32.81 32 278.9 50.42 50 279.0 64.64 64 279.1 70.06 69 279.2 63.25 63 279.3 45.6 45 279.4 24.14 24 279.5 7.34 7 279.6 1.0 0 296.5 1.46 1 296.6 4.18 4 296.7 7.25 7 296.8 9.08 9 296.9 9.61 9 297.0 10.24 10 297.1 12.04 12 297.2 14.65 14 297.3 16.21 16 297.4 14.58 14 297.5 9.68 9 297.6 4.15 4 //