MassBank Record: NGA01730



 Artemisinin; 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: NGA01730
RECORD_TITLE: Artemisinin; 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$NAME: Artemisinin CH$COMPOUND_CLASS: Terpenoids CH$FORMULA: C15H22O5 CH$EXACT_MASS: 282.33959000000004 CH$SMILES: C[C@H]1C(=O)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CCC1[C@@]24OO3 CH$IUPAC: InChI=1S/C15H22O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-11,13H,4-7H2,1-3H3/t8-,9-,10+,11?,13-,14-,15-/m1/s1 CH$LINK: CAS 63968-64-9 CH$LINK: PUBCHEM CID:62060 CH$LINK: INCHIKEY BLUAFEHZUWYNDE-JNZKJBQJSA-N
AC$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$SPLASH: splash10-00di-1920000000-6222abc53adc2828d8e7 PK$NUM_PEAK: 644 PK$PEAK: m/z int. rel.int. 54.7 1.34 1 54.8 3.39 3 54.9 6.19 6 55.0 8.01 8 55.1 7.79 7 55.2 6.11 6 55.3 4.08 4 55.4 2.29 2 66.7 1.61 1 66.8 2.99 2 66.9 5.06 5 67.0 7.18 7 67.1 7.96 7 67.2 6.59 6 67.3 3.87 3 68.5 2.31 2 68.6 3.64 3 68.7 4.91 4 68.8 6.49 6 68.9 8.52 8 69.0 10.03 10 69.1 9.56 9 69.2 6.9 6 69.3 3.51 3 70.5 1.68 1 70.6 2.94 2 70.7 5.79 5 70.8 9.9 9 70.9 13.11 13 71.0 13.45 13 71.1 11.31 11 71.2 8.4 8 71.3 5.53 5 71.4 2.82 2 80.6 2.3 2 80.7 4.31 4 80.8 6.87 6 80.9 9.25 9 81.0 10.79 10 81.1 11.65 11 81.2 12.42 12 81.3 12.6 12 81.4 10.66 10 81.5 6.44 6 81.6 2.13 2 82.7 1.43 1 82.8 3.52 3 82.9 5.81 5 83.0 6.77 6 83.1 5.91 5 83.2 4.19 4 83.3 2.65 2 84.3 1.17 1 84.4 2.85 2 84.5 4.76 4 84.6 5.96 5 84.7 6.11 6 84.8 6.3 6 84.9 7.97 7 85.0 11.15 11 85.1 14.0 13 85.2 14.41 14 85.3 11.74 11 85.4 7.19 7 85.5 2.88 2 92.5 2.49 2 92.6 4.36 4 92.7 7.85 7 92.8 12.34 12 92.9 16.14 16 93.0 17.92 17 93.1 17.78 17 93.2 16.54 16 93.3 14.13 14 93.4 9.97 9 93.5 4.82 4 93.6 0.9 0 94.3 1.25 1 94.4 2.86 2 94.5 5.77 5 94.6 10.34 10 94.7 16.3 16 94.8 22.75 22 94.9 28.35 28 95.0 32.27 32 95.1 34.22 34 95.2 33.37 33 95.3 28.24 28 95.4 18.88 18 95.5 8.56 8 95.6 1.46 1 96.6 1.95 1 96.7 3.05 3 96.8 5.29 5 96.9 8.45 8 97.0 11.37 11 97.1 12.61 12 97.2 11.42 11 97.3 8.15 8 97.4 4.17 4 98.6 2.02 2 98.7 3.52 3 98.8 5.45 5 98.9 7.04 7 99.0 7.45 7 99.1 6.65 6 99.2 5.38 5 99.3 4.07 4 99.4 2.63 2 104.4 1.01 1 104.5 1.82 1 104.6 4.94 4 104.7 11.2 11 104.8 18.87 18 104.9 24.12 24 105.0 24.61 24 105.1 21.7 21 105.2 18.26 18 105.3 15.27 15 105.4 11.57 11 105.5 6.7 6 105.6 2.24 2 106.4 0.81 0 106.5 2.45 2 106.6 5.48 5 106.7 10.65 10 106.8 17.37 17 106.9 22.97 22 107.0 25.08 25 107.1 24.04 24 107.2 21.39 21 107.3 17.3 17 107.4 11.38 11 107.5 5.09 5 107.6 1.0 0 108.5 1.16 1 108.6 2.31 2 108.7 4.47 4 108.8 7.66 7 108.9 11.04 11 109.0 13.46 13 109.1 14.62 14 109.2 14.6 14 109.3 12.84 12 109.4 8.99 8 109.5 4.33 4 110.5 1.37 1 110.6 3.0 2 110.7 5.0 4 110.8 6.76 6 110.9 7.71 7 111.0 7.78 7 111.1 7.47 7 111.2 7.06 7 111.3 6.11 6 111.4 4.22 4 111.5 2.02 2 112.5 1.4 1 112.6 3.69 3 112.7 7.0 6 112.8 9.75 9 112.9 10.68 10 113.0 10.04 10 113.1 8.75 8 113.2 7.11 7 113.3 5.02 5 113.4 2.78 2 118.3 1.68 1 118.4 3.14 3 118.5 5.19 5 118.6 8.3 8 118.7 13.46 13 118.8 20.67 20 118.9 27.64 27 119.0 31.26 31 119.1 30.54 30 119.2 26.75 26 119.3 21.08 21 119.4 13.83 13 119.5 6.26 6 119.6 0.89 0 120.4 3.14 3 120.5 4.04 4 120.6 6.36 6 120.7 11.29 11 120.8 18.81 18 120.9 27.28 27 121.0 34.3 34 121.1 37.76 37 121.2 36.1 36 121.3 28.88 28 121.4 18.0 17 121.5 7.47 7 121.6 1.1 1 122.3 1.26 1 122.4 2.66 2 122.5 6.92 6 122.6 12.88 12 122.7 18.72 18 122.8 23.35 23 122.9 27.51 27 123.0 32.31 32 123.1 37.37 37 123.2 40.07 40 123.3 36.58 36 123.4 25.76 25 123.5 12.01 11 123.6 2.24 2 124.6 1.95 1 124.7 3.66 3 124.8 7.06 7 124.9 11.09 11 125.0 13.94 13 125.1 14.67 14 125.2 13.59 13 125.3 11.02 11 125.4 7.13 7 125.5 3.07 3 130.4 0.84 0 130.5 1.95 1 130.6 4.55 4 130.7 9.34 9 130.8 16.35 16 130.9 24.12 24 131.0 30.19 30 131.1 32.71 32 131.2 31.21 31 131.3 26.0 25 131.4 17.92 17 131.5 9.08 9 131.6 2.64 2 132.3 1.11 1 132.4 2.58 2 132.5 4.24 4 132.6 6.42 6 132.7 10.3 10 132.8 16.55 16 132.9 24.14 24 133.0 30.89 30 133.1 34.45 34 133.2 33.11 33 133.3 26.74 26 133.4 17.4 17 133.5 8.43 8 133.6 2.41 2 134.4 1.85 1 134.5 2.89 2 134.6 4.26 4 134.7 6.22 6 134.8 8.67 8 134.9 11.36 11 135.0 14.21 14 135.1 16.99 16 135.2 18.81 18 135.3 18.14 18 135.4 14.1 14 135.5 7.83 7 135.6 2.27 2 136.8 2.95 2 136.9 5.08 5 137.0 7.77 7 137.1 9.11 9 137.2 8.09 8 137.3 5.59 5 137.4 3.1 3 138.5 0.76 0 138.6 2.27 2 138.7 4.76 4 138.8 7.06 7 138.9 8.97 8 139.0 11.47 11 139.1 14.63 14 139.2 16.37 16 139.3 14.59 14 139.4 9.81 9 139.5 4.6 4 139.6 1.13 1 140.7 1.85 1 140.8 3.78 3 140.9 6.63 6 141.0 8.91 8 141.1 8.9 8 141.2 6.52 6 141.3 3.49 3 142.5 1.53 1 142.6 2.86 2 142.7 5.02 5 142.8 8.17 8 142.9 12.07 12 143.0 15.49 15 143.1 16.92 16 143.2 15.75 15 143.3 12.35 12 143.4 7.73 7 143.5 3.52 3 144.4 3.61 3 144.5 6.29 6 144.6 9.3 9 144.7 14.0 13 144.8 23.45 23 144.9 37.35 37 145.0 50.27 50 145.1 56.47 56 145.2 54.78 54 145.3 47.1 47 145.4 34.88 34 145.5 19.91 19 145.6 6.59 6 145.7 0.27 0 146.6 2.55 2 146.7 4.71 4 146.8 8.03 8 146.9 11.5 11 147.0 14.06 14 147.1 15.18 15 147.2 14.57 14 147.3 11.99 11 147.4 7.86 7 147.5 3.73 3 148.4 4.4 4 148.5 5.79 5 148.6 8.8 8 148.7 14.38 14 148.8 21.97 21 148.9 29.21 29 149.0 34.56 34 149.1 38.9 38 149.2 41.92 41 149.3 39.33 39 149.4 27.92 27 149.5 12.19 12 149.6 1.09 1 150.4 1.62 1 150.5 4.5 4 150.6 9.57 9 150.7 17.22 17 150.8 28.2 28 150.9 41.43 41 151.0 53.01 52 151.1 58.76 58 151.2 57.31 57 151.3 49.79 49 151.4 37.72 37 151.5 23.14 23 151.6 9.74 9 151.7 2.1 2 156.7 2.78 2 156.8 4.02 4 156.9 6.51 6 157.0 10.13 10 157.1 13.01 12 157.2 12.88 12 157.3 9.47 9 157.4 4.98 4 158.4 5.96 5 158.5 7.85 7 158.6 11.46 11 158.7 17.8 17 158.8 27.4 27 158.9 39.38 39 159.0 50.53 50 159.1 56.24 56 159.2 53.68 53 159.3 43.92 43 159.4 30.46 30 159.5 16.91 16 159.6 6.45 6 159.7 1.38 1 160.3 1.01 1 160.4 3.79 3 160.5 7.28 7 160.6 10.89 10 160.7 16.43 16 160.8 25.57 25 160.9 36.07 36 161.0 42.97 42 161.1 44.26 44 161.2 41.5 41 161.3 35.07 35 161.4 23.95 23 161.5 10.69 10 161.6 1.13 1 162.4 1.26 1 162.5 3.9 3 162.6 6.97 6 162.7 10.05 10 162.8 14.51 14 162.9 21.56 21 163.0 29.5 29 163.1 35.17 35 163.2 37.52 37 163.3 37.01 36 163.4 32.53 32 163.5 22.75 22 163.6 10.46 10 163.7 1.76 1 164.6 1.37 1 164.7 2.69 2 164.8 4.09 4 164.9 5.17 5 165.0 5.73 5 165.1 6.02 6 165.2 6.38 6 165.3 6.38 6 165.4 5.16 5 165.5 2.81 2 170.6 1.01 1 170.7 2.92 2 170.8 6.82 6 170.9 11.05 11 171.0 13.42 13 171.1 13.32 13 171.2 11.61 11 171.3 8.89 8 171.4 5.39 5 171.5 2.07 2 172.1 1.92 1 172.2 3.28 3 172.3 5.46 5 172.4 8.66 8 172.5 12.89 12 172.6 18.32 18 172.7 27.18 27 172.8 42.87 42 172.9 65.11 65 173.0 87.11 87 173.1 100.0 99 173.2 99.69 99 173.3 87.56 87 173.4 66.32 66 173.5 39.57 39 173.6 14.59 14 173.7 0.82 0 174.6 3.33 3 174.7 4.53 4 174.8 6.45 6 174.9 7.91 7 175.0 8.17 8 175.1 7.9 7 175.2 7.83 7 175.3 7.33 7 175.4 5.46 5 175.5 2.73 2 176.3 1.9 1 176.4 3.64 3 176.5 6.51 6 176.6 11.44 11 176.7 18.49 18 176.8 25.74 25 176.9 30.66 30 177.0 33.3 33 177.1 36.27 36 177.2 40.29 40 177.3 41.15 41 177.4 34.0 33 177.5 20.08 20 177.6 6.53 6 177.7 0.0 0 178.6 3.04 3 178.7 3.9 3 178.8 5.8 5 178.9 9.73 9 179.0 14.71 14 179.1 18.06 18 179.2 17.85 17 179.3 14.17 14 179.4 8.59 8 179.5 3.29 3 180.6 1.36 1 180.7 3.96 3 180.8 7.67 7 180.9 10.62 10 181.0 11.54 11 181.1 10.98 10 181.2 10.02 10 181.3 8.67 8 181.4 6.38 6 181.5 3.46 3 182.6 1.99 1 182.7 3.45 3 182.8 6.78 6 182.9 10.78 10 183.0 12.74 12 183.1 11.85 11 183.2 9.95 9 183.3 8.39 8 183.4 6.5 6 183.5 3.71 3 186.6 2.79 2 186.7 4.08 4 186.8 7.17 7 186.9 11.47 11 187.0 15.32 15 187.1 17.67 17 187.2 18.28 18 187.3 16.42 16 187.4 11.57 11 187.5 5.37 5 187.6 1.09 1 188.5 2.93 2 188.6 4.77 4 188.7 8.29 8 188.8 13.26 13 188.9 17.94 17 189.0 20.57 20 189.1 21.36 21 189.2 21.25 21 189.3 19.34 19 189.4 14.18 14 189.5 7.24 7 189.6 2.1 2 190.4 0.35 0 190.5 1.63 1 190.6 4.64 4 190.7 11.99 11 190.8 25.19 25 190.9 42.33 42 191.0 58.39 58 191.1 67.78 67 191.2 67.62 67 191.3 58.35 58 191.4 42.43 42 191.5 23.88 23 191.6 8.1 8 191.7 0.14 0 192.9 1.66 1 193.0 3.65 3 193.1 5.52 5 193.2 5.52 5 193.3 3.46 3 200.2 0.12 0 200.3 1.58 1 200.4 4.61 4 200.5 7.66 7 200.6 9.92 9 200.7 13.58 13 200.8 21.96 21 200.9 35.05 35 201.0 48.31 48 201.1 56.45 56 201.2 57.36 57 201.3 51.69 51 201.4 40.28 40 201.5 24.66 24 201.6 9.35 9 201.7 0.53 0 202.8 4.19 4 202.9 5.81 5 203.0 7.34 7 203.1 8.1 8 203.2 8.24 8 203.3 7.58 7 203.4 5.51 5 203.5 2.59 2 204.6 3.22 3 204.7 4.2 4 204.8 6.02 6 204.9 9.65 9 205.0 14.76 14 205.1 19.76 19 205.2 22.91 22 205.3 22.62 22 205.4 17.92 17 205.5 10.07 10 205.6 2.83 2 206.6 2.44 2 206.7 3.76 3 206.8 5.38 5 206.9 7.85 7 207.0 11.74 11 207.1 15.63 15 207.2 16.39 16 207.3 12.72 12 207.4 7.04 7 207.5 2.68 2 208.6 0.22 0 208.7 1.63 1 208.8 4.48 4 208.9 7.23 7 209.0 8.57 8 209.1 8.62 8 209.2 8.09 8 209.3 6.91 6 209.4 4.74 4 209.5 2.22 2 210.7 1.22 1 210.8 2.59 2 210.9 5.42 5 211.0 8.53 8 211.1 9.5 9 211.2 7.37 7 211.3 3.88 3 218.4 2.08 2 218.5 3.35 3 218.6 6.03 6 218.7 11.28 11 218.8 19.28 19 218.9 28.98 28 219.0 38.52 38 219.1 45.39 45 219.2 46.84 46 219.3 41.09 41 219.4 28.88 28 219.5 14.34 14 219.6 3.47 3 228.6 0.29 0 228.7 2.8 2 228.8 9.24 9 228.9 17.82 17 229.0 24.59 24 229.1 26.08 26 229.2 22.12 22 229.3 15.27 15 229.4 8.3 8 229.5 3.01 3 236.7 1.53 1 236.8 3.31 3 236.9 5.11 5 237.0 5.92 5 237.1 5.29 5 237.2 3.76 3 246.4 2.68 2 246.5 4.17 4 246.6 5.68 5 246.7 8.39 8 246.8 14.43 14 246.9 23.42 23 247.0 31.51 31 247.1 35.8 35 247.2 36.79 36 247.3 34.45 34 247.4 26.62 26 247.5 14.14 14 247.6 3.03 3 264.6 0.72 0 264.7 2.15 2 264.8 4.66 4 264.9 7.66 7 265.0 9.84 9 265.1 10.08 10 265.2 8.62 8 265.3 6.75 6 265.4 5.14 5 265.5 3.44 3 //