MassBank Record: NGA01729



 Artemisinin; 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: NGA01729
RECORD_TITLE: Artemisinin; 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$NAME: Artemisinin CH$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$SPLASH: splash10-0002-3900000000-ac363923cef478c1dee2 PK$NUM_PEAK: 737 PK$PEAK: m/z int. rel.int. 54.3 1.58 1 54.4 3.52 3 54.5 7.21 7 54.6 11.84 11 54.7 16.45 16 54.8 21.0 20 54.9 26.01 25 55.0 30.6 30 55.1 31.76 31 55.2 26.81 26 55.3 16.87 16 55.4 6.76 6 55.5 0.84 0 56.4 1.21 1 56.5 2.84 2 56.6 4.88 4 56.7 6.6 6 56.8 8.01 8 56.9 9.79 9 57.0 11.97 11 57.1 13.35 13 57.2 12.64 12 57.3 9.74 9 57.4 5.9 5 57.5 2.65 2 66.2 2.26 2 66.3 3.64 3 66.4 5.01 5 66.5 6.41 6 66.6 9.28 9 66.7 15.61 15 66.8 26.02 25 66.9 38.19 38 67.0 47.76 47 67.1 50.18 50 67.2 42.7 42 67.3 27.1 27 67.4 10.45 10 67.5 0.65 0 68.3 0.69 0 68.4 1.57 1 68.5 4.46 4 68.6 8.95 8 68.7 13.55 13 68.8 17.47 17 68.9 21.78 21 69.0 26.69 26 69.1 29.13 29 69.2 25.53 25 69.3 16.69 16 69.4 7.44 7 69.5 1.75 1 70.2 1.26 1 70.3 2.98 2 70.4 5.19 5 70.5 7.32 7 70.6 10.14 10 70.7 15.21 15 70.8 22.7 22 70.9 30.73 30 71.0 36.64 36 71.1 38.21 38 71.2 34.3 34 71.3 25.71 25 71.4 15.35 15 71.5 6.65 6 71.6 1.68 1 76.6 1.76 1 76.7 3.12 3 76.8 4.74 4 76.9 6.67 6 77.0 8.43 8 77.1 8.68 8 77.2 6.65 6 77.3 3.46 3 78.5 1.77 1 78.6 3.97 3 78.7 8.6 8 78.8 14.72 14 78.9 20.1 20 79.0 23.49 23 79.1 24.56 24 79.2 22.29 22 79.3 15.98 15 79.4 7.85 7 79.5 1.91 1 80.4 2.17 2 80.5 4.43 4 80.6 10.67 10 80.7 21.21 21 80.8 33.0 32 80.9 41.46 41 81.0 43.8 43 81.1 41.26 41 81.2 37.19 37 81.3 32.58 32 81.4 25.17 25 81.5 14.34 14 81.6 4.16 4 82.6 2.08 2 82.7 3.64 3 82.8 6.97 6 82.9 10.66 10 83.0 12.24 12 83.1 10.85 10 83.2 7.89 7 83.3 4.98 4 83.4 2.73 2 84.4 3.74 3 84.5 4.19 4 84.6 5.23 5 84.7 8.97 8 84.8 16.08 16 84.9 24.37 24 85.0 30.39 30 85.1 31.89 31 85.2 28.28 28 85.3 20.24 20 85.4 10.33 10 85.5 2.57 2 90.2 1.24 1 90.3 2.44 2 90.4 4.34 4 90.5 7.4 7 90.6 12.25 12 90.7 19.54 19 90.8 28.62 28 90.9 36.42 36 91.0 39.84 39 91.1 39.09 39 91.2 35.79 35 91.3 29.09 29 91.4 18.12 18 91.5 6.54 6 91.6 0.18 0 92.3 1.52 1 92.4 3.54 3 92.5 7.38 7 92.6 14.67 14 92.7 27.42 27 92.8 44.74 44 92.9 60.9 60 93.0 69.25 69 93.1 68.36 68 93.2 61.7 61 93.3 51.32 51 93.4 36.4 36 93.5 18.69 18 93.6 4.38 4 94.1 0.62 0 94.2 1.94 1 94.3 6.24 6 94.4 11.9 11 94.5 17.16 17 94.6 22.59 22 94.7 31.04 31 94.8 43.83 43 94.9 58.76 58 95.0 72.03 71 95.1 79.89 79 95.2 78.3 78 95.3 64.73 64 95.4 42.23 42 95.5 19.32 19 95.6 4.15 4 96.3 1.28 1 96.4 2.79 2 96.5 4.85 4 96.6 7.11 7 96.7 9.35 9 96.8 12.29 12 96.9 16.03 16 97.0 18.99 18 97.1 18.89 18 97.2 15.22 15 97.3 9.79 9 97.4 4.85 4 97.5 1.64 1 98.4 2.1 2 98.5 3.05 3 98.6 4.2 4 98.7 6.98 6 98.8 11.21 11 98.9 14.11 14 99.0 13.63 13 99.1 11.32 11 99.2 9.65 9 99.3 8.4 8 99.4 6.04 6 99.5 2.94 2 104.2 0.84 0 104.3 2.57 2 104.4 6.08 6 104.5 12.24 12 104.6 22.08 22 104.7 33.94 33 104.8 44.35 44 104.9 53.27 53 105.0 64.25 64 105.1 76.57 76 105.2 81.64 81 105.3 71.16 71 105.4 47.04 46 105.5 20.66 20 105.6 3.19 3 106.2 1.2 1 106.3 3.55 3 106.4 8.05 8 106.5 13.62 13 106.6 18.0 17 106.7 21.91 21 106.8 28.9 28 106.9 39.12 39 107.0 48.95 48 107.1 53.25 53 107.2 48.58 48 107.3 35.82 35 107.4 20.45 20 107.5 8.6 8 107.6 2.46 2 108.3 0.85 0 108.4 3.05 3 108.5 7.65 7 108.6 12.59 12 108.7 15.98 15 108.8 19.31 19 108.9 26.31 26 109.0 36.48 36 109.1 42.97 42 109.2 39.53 39 109.3 27.66 27 109.4 14.45 14 109.5 5.37 5 109.6 1.62 1 110.3 2.34 2 110.4 3.7 3 110.5 4.68 4 110.6 5.88 5 110.7 8.9 8 110.8 14.23 14 110.9 19.68 19 111.0 22.16 22 111.1 20.46 20 111.2 15.5 15 111.3 9.14 9 111.4 3.54 3 114.8 1.93 1 114.9 3.4 3 115.0 4.98 4 115.1 5.34 5 115.2 4.13 4 116.4 2.22 2 116.5 4.7 4 116.6 8.15 8 116.7 11.69 11 116.8 14.49 14 116.9 16.14 16 117.0 17.23 17 117.1 18.85 18 117.2 20.39 20 117.3 19.13 19 117.4 13.64 13 117.5 6.42 6 117.6 1.38 1 118.1 1.07 1 118.2 3.2 3 118.3 6.18 6 118.4 8.75 8 118.5 11.16 11 118.6 16.2 16 118.7 26.13 26 118.8 39.05 39 118.9 50.68 50 119.0 59.07 59 119.1 64.68 64 119.2 66.26 66 119.3 60.14 60 119.4 44.78 44 119.5 24.59 24 119.6 7.6 7 119.7 0.07 0 120.2 1.03 1 120.3 2.32 2 120.4 6.37 6 120.5 12.68 12 120.6 21.87 21 120.7 35.4 35 120.8 51.49 51 120.9 63.78 63 121.0 67.59 67 121.1 65.03 64 121.2 60.7 60 121.3 54.74 54 121.4 43.66 43 121.5 27.01 26 121.6 10.34 10 121.7 0.65 0 122.0 0.89 0 122.1 2.02 2 122.2 3.58 3 122.3 5.96 5 122.4 7.94 7 122.5 8.43 8 122.6 8.81 8 122.7 12.19 12 122.8 20.51 20 122.9 32.91 32 123.0 45.61 45 123.1 53.64 53 123.2 53.68 53 123.3 45.38 45 123.4 30.85 30 123.5 14.57 14 123.6 2.52 2 124.4 2.77 2 124.5 4.34 4 124.6 5.2 5 124.7 5.74 5 124.8 7.15 7 124.9 9.42 9 125.0 10.88 10 125.1 10.4 10 125.2 8.52 8 125.3 6.18 6 125.4 3.75 3 126.8 2.29 2 126.9 3.39 3 127.0 4.78 4 127.1 6.19 6 127.2 6.58 6 127.3 5.14 5 127.6 1.95 1 127.7 4.59 4 127.8 7.6 7 127.9 9.48 9 128.0 10.2 10 128.1 10.93 10 128.2 11.57 11 128.3 10.2 10 129.7 2.55 2 129.8 4.42 4 129.9 6.58 6 130.0 8.38 8 130.1 9.21 9 130.2 9.05 9 130.3 8.98 8 130.4 10.4 10 130.5 13.05 13 130.6 16.12 16 130.7 22.74 22 130.8 38.2 38 130.9 59.85 59 131.0 75.37 75 131.1 77.48 77 131.2 72.41 72 131.3 66.86 66 131.4 56.32 56 131.5 35.77 35 131.6 12.57 12 131.7 0.19 0 132.0 2.67 2 132.1 3.05 3 132.2 3.4 3 132.3 5.38 5 132.4 8.9 8 132.5 12.94 12 132.6 18.14 18 132.7 27.6 27 132.8 43.86 43 132.9 64.37 64 133.0 80.75 80 133.1 85.36 85 133.2 78.18 78 133.3 64.53 64 133.4 47.6 47 133.5 28.36 28 133.6 10.67 10 133.7 0.85 0 134.0 1.27 1 134.1 2.64 2 134.2 3.59 3 134.3 4.13 4 134.4 4.95 4 134.5 7.29 7 134.6 12.52 12 134.7 21.18 21 134.8 31.43 31 134.9 39.14 39 135.0 40.79 40 135.1 36.75 36 135.2 30.33 30 135.3 23.87 23 135.4 17.29 17 135.5 10.38 10 135.6 4.47 4 135.7 1.09 1 136.5 1.64 1 136.6 4.19 4 136.7 7.49 7 136.8 10.03 10 136.9 10.65 10 137.0 9.7 9 137.1 8.5 8 137.2 7.56 7 137.3 6.12 6 137.4 3.8 3 138.7 2.15 2 138.8 3.85 3 138.9 6.76 6 139.0 9.8 9 139.1 11.08 11 139.2 9.6 9 139.3 6.25 6 139.4 2.89 2 140.5 1.89 1 140.6 3.44 3 140.7 4.63 4 140.8 4.82 4 140.9 4.9 4 141.0 6.12 6 141.1 7.7 7 141.2 7.52 7 141.3 5.07 5 141.6 2.56 2 141.7 5.19 5 141.8 7.75 7 141.9 8.9 8 142.0 8.1 8 142.4 5.21 5 142.5 7.0 6 142.6 10.02 10 142.7 16.03 16 142.8 26.3 26 142.9 37.82 37 143.0 43.36 43 143.1 38.9 38 143.2 28.98 28 143.3 20.8 20 143.4 15.74 15 143.7 9.47 9 143.8 13.44 13 143.9 16.43 16 144.0 16.17 16 144.1 13.41 13 144.3 10.31 10 144.4 13.34 13 144.5 17.77 17 144.6 23.47 23 144.7 34.33 34 144.8 52.52 52 144.9 73.56 73 145.0 90.47 90 145.1 99.84 99 145.2 100.0 99 145.3 87.39 87 145.4 61.04 60 145.5 29.23 29 145.6 5.26 5 146.5 1.25 1 146.6 5.05 5 146.7 12.06 12 146.8 19.53 19 146.9 24.24 24 147.0 24.98 24 147.1 23.0 22 147.2 19.68 19 147.3 15.17 15 147.4 9.85 9 147.5 5.34 5 147.8 4.48 4 147.9 6.14 6 148.0 7.51 7 148.1 8.03 8 148.2 7.46 7 148.3 6.19 6 148.4 5.58 5 148.5 8.09 8 148.6 15.3 15 148.7 25.22 25 148.8 34.0 33 148.9 40.17 40 149.0 45.43 45 149.1 50.46 50 149.2 52.65 52 149.3 48.62 48 149.4 37.42 37 149.5 21.86 21 149.6 7.66 7 149.7 0.5 0 150.4 0.85 0 150.5 2.1 2 150.6 5.88 5 150.7 13.11 13 150.8 23.04 23 150.9 33.16 33 151.0 40.28 40 151.1 42.92 42 151.2 42.23 42 151.3 39.01 38 151.4 31.55 31 151.5 19.33 19 151.6 6.84 6 151.7 0.23 0 152.4 0.63 0 152.5 2.14 2 152.6 4.98 4 152.7 7.76 7 152.8 8.63 8 152.9 7.12 7 153.0 4.49 4 154.6 2.87 2 154.7 5.84 5 154.8 10.24 10 154.9 13.52 13 155.0 15.01 14 155.1 15.79 15 155.2 15.91 15 155.3 13.82 13 155.4 9.09 9 155.5 4.02 4 156.6 2.04 2 156.7 3.95 3 156.8 8.39 8 156.9 12.89 12 157.0 14.87 14 157.1 14.58 14 157.2 13.63 13 157.3 12.08 12 157.4 9.21 9 157.6 5.34 5 157.7 8.23 8 157.8 13.56 13 157.9 18.43 18 158.0 20.36 20 158.1 19.41 19 158.2 18.02 18 158.3 18.15 18 158.4 18.79 18 158.5 17.55 17 158.6 15.48 15 158.7 18.25 18 158.8 30.13 30 158.9 47.91 47 159.0 63.98 63 159.1 73.69 73 159.2 75.9 75 159.3 68.73 68 159.4 50.89 50 159.5 27.37 27 159.6 8.34 8 159.7 0.03 0 160.4 3.67 3 160.5 5.11 5 160.6 10.32 10 160.7 22.08 22 160.8 37.59 37 160.9 50.56 50 161.0 57.6 57 161.1 60.05 59 161.2 59.63 59 161.3 54.59 54 161.4 42.14 42 161.5 24.03 24 161.6 7.59 7 161.7 0.75 0 162.4 2.51 2 162.5 3.94 3 162.6 7.8 7 162.7 14.84 14 162.8 22.7 22 162.9 26.28 26 163.0 24.75 24 163.1 22.56 22 163.2 23.11 23 163.3 24.13 24 163.4 20.95 20 163.5 12.98 12 163.6 4.71 4 167.7 4.0 3 167.8 6.01 6 167.9 8.5 8 168.0 10.5 10 168.1 11.97 11 168.2 12.46 12 168.3 10.86 10 168.4 7.05 7 168.5 2.88 2 170.3 1.25 1 170.4 3.67 3 170.5 6.88 6 170.6 8.74 8 170.7 8.13 8 170.8 7.17 7 170.9 9.49 9 171.0 15.48 15 171.1 20.35 20 171.2 18.88 18 171.3 11.55 11 171.4 3.88 3 171.7 1.38 1 171.8 4.52 4 171.9 9.36 9 172.0 14.15 14 172.1 15.91 15 172.2 13.46 13 172.5 8.75 8 172.6 15.56 15 172.7 28.23 28 172.8 44.72 44 172.9 58.54 58 173.0 64.89 64 173.1 66.17 66 173.2 66.89 66 173.3 64.96 64 173.4 54.02 53 173.5 34.16 34 173.6 14.85 14 173.7 5.77 5 174.6 2.6 2 174.7 4.66 4 174.8 6.18 6 174.9 6.56 6 175.0 6.83 6 175.1 7.99 7 175.2 9.24 9 175.3 8.82 8 175.4 6.47 6 175.5 3.62 3 176.3 1.29 1 176.4 3.32 3 176.5 6.97 6 176.6 11.22 11 176.7 14.9 14 176.8 17.59 17 176.9 18.86 18 177.0 18.64 18 177.1 18.88 18 177.2 21.09 21 177.3 22.22 22 177.4 17.66 17 177.5 8.47 8 177.6 1.08 1 177.8 0.9 0 177.9 3.08 3 178.0 4.55 4 178.1 4.23 4 182.5 2.72 2 182.6 4.0 3 182.7 5.37 5 182.8 7.92 7 182.9 12.04 12 183.0 15.8 15 183.1 16.46 16 183.2 13.65 13 183.3 9.7 9 183.4 6.66 6 183.5 4.53 4 183.6 2.63 2 185.7 1.41 1 185.8 2.62 2 185.9 4.47 4 186.0 5.97 5 186.1 5.91 5 186.2 4.08 4 186.5 1.32 1 186.6 4.07 4 186.7 7.21 7 186.8 9.13 9 186.9 9.23 9 187.0 8.02 8 187.1 6.46 6 187.2 5.11 5 187.3 3.98 3 187.4 2.81 2 188.5 1.58 1 188.6 3.21 3 188.7 7.3 7 188.8 12.07 12 188.9 14.56 14 189.0 14.83 14 189.1 15.5 15 189.2 16.64 16 189.3 15.1 15 189.4 9.73 9 189.5 3.88 3 190.3 1.88 1 190.4 3.0 2 190.5 4.15 4 190.6 5.07 5 190.7 5.66 5 190.8 6.07 6 190.9 6.64 6 191.0 7.84 7 191.1 9.72 9 191.2 11.23 11 191.3 10.97 10 191.4 8.63 8 191.5 5.32 5 191.6 2.45 2 192.7 1.17 1 192.8 2.71 2 192.9 4.32 4 193.0 4.83 4 193.1 4.45 4 193.2 4.38 4 193.3 4.74 4 193.4 4.39 4 193.5 2.93 2 195.7 1.43 1 195.8 2.77 2 195.9 4.06 4 196.0 4.29 4 196.1 3.23 3 200.6 0.89 0 200.7 1.98 1 200.8 5.83 5 200.9 11.42 11 201.0 16.61 16 201.1 20.11 20 201.2 21.1 21 201.3 18.18 18 201.4 11.45 11 201.5 4.24 4 206.6 1.41 1 206.7 2.74 2 206.8 4.88 4 206.9 6.93 6 207.0 7.55 7 207.1 6.27 6 207.2 3.99 3 228.7 0.66 0 228.8 2.04 2 228.9 4.66 4 229.0 7.01 7 229.1 7.35 7 229.2 5.62 5 229.3 3.33 3 //