MassBank Record: NGA01731



 Artemisinin; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NGA01731
RECORD_TITLE: Artemisinin; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [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$SPLASH: splash10-00dj-0940000000-3dbe63b03abba2a33fe7 PK$NUM_PEAK: 582 PK$PEAK: m/z int. rel.int. 70.6 1.71 1 70.7 3.08 3 70.8 4.51 4 70.9 5.73 5 71.0 6.83 6 71.1 7.59 7 71.2 7.17 7 71.3 5.22 5 71.4 2.63 2 80.7 3.19 3 80.8 5.56 5 80.9 7.32 7 81.0 7.55 7 81.1 6.53 6 81.2 4.89 4 81.3 3.03 3 84.6 1.87 1 84.7 3.66 3 84.8 5.55 5 84.9 6.31 6 85.0 5.9 5 85.1 5.24 5 85.2 4.78 4 85.3 4.0 3 92.7 2.13 2 92.8 3.98 3 92.9 6.42 6 93.0 8.66 8 93.1 9.9 9 93.2 9.5 9 93.3 7.37 7 93.4 4.33 4 94.5 2.52 2 94.6 4.0 3 94.7 6.92 6 94.8 11.58 11 94.9 16.81 16 95.0 20.53 20 95.1 21.39 21 95.2 19.48 19 95.3 15.43 15 95.4 9.93 9 95.5 4.38 4 98.6 2.35 2 98.7 3.97 3 98.8 6.11 6 98.9 7.33 7 99.0 6.5 6 99.1 4.25 4 104.5 1.64 1 104.6 3.08 3 104.7 5.31 5 104.8 7.73 7 104.9 9.36 9 105.0 9.51 9 105.1 8.37 8 105.2 6.69 6 105.3 5.06 5 105.4 3.54 3 106.7 2.47 2 106.8 4.76 4 106.9 7.28 7 107.0 9.02 9 107.1 9.66 9 107.2 9.28 9 107.3 7.74 7 107.4 5.03 5 107.5 2.11 2 108.5 2.22 2 108.6 4.17 4 108.7 5.78 5 108.8 6.54 6 108.9 6.79 6 109.0 7.34 7 109.1 8.53 8 109.2 9.56 9 109.3 9.07 9 109.4 6.61 6 109.5 3.31 3 110.7 0.99 0 110.8 3.01 3 110.9 5.95 5 111.0 8.18 8 111.1 8.26 8 111.2 6.44 6 111.3 4.13 4 118.5 1.02 1 118.6 2.9 2 118.7 6.28 6 118.8 10.59 10 118.9 15.2 15 119.0 19.84 19 119.1 23.18 23 119.2 22.84 22 119.3 18.01 17 119.4 10.84 10 119.5 4.57 4 120.4 1.99 1 120.5 3.47 3 120.6 5.12 5 120.7 7.99 7 120.8 12.91 12 120.9 18.84 18 121.0 23.23 23 121.1 24.7 24 121.2 23.75 23 121.3 20.69 20 121.4 15.13 15 121.5 8.04 8 121.6 2.51 2 122.3 1.55 1 122.4 2.99 2 122.5 5.25 5 122.6 8.56 8 122.7 13.26 13 122.8 18.84 18 122.9 23.72 23 123.0 26.58 26 123.1 26.95 26 123.2 24.58 24 123.3 19.3 19 123.4 12.21 12 123.5 5.74 5 123.6 1.9 1 124.4 0.71 0 124.5 2.0 1 124.6 4.83 4 124.7 9.36 9 124.8 15.76 15 124.9 23.46 23 125.0 30.53 30 125.1 34.73 34 125.2 34.46 34 125.3 28.84 28 125.4 18.78 18 125.5 8.03 8 125.6 1.42 1 130.8 4.88 4 130.9 7.88 7 131.0 12.46 12 131.1 15.9 15 131.2 16.54 16 131.3 14.48 14 131.4 10.33 10 131.5 5.2 5 131.6 1.1 1 132.5 2.41 2 132.6 4.09 4 132.7 7.22 7 132.8 11.97 11 132.9 16.84 16 133.0 20.42 20 133.1 22.55 22 133.2 23.03 23 133.3 20.47 20 133.4 14.29 14 133.5 6.78 6 133.6 1.37 1 134.3 0.89 0 134.4 2.75 2 134.5 5.74 5 134.6 8.37 8 134.7 10.36 10 134.8 12.05 12 134.9 14.2 14 135.0 16.52 16 135.1 17.75 17 135.2 16.73 16 135.3 13.07 13 135.4 7.72 7 135.5 2.74 2 136.6 0.8 0 136.7 2.41 2 136.8 4.86 4 136.9 6.87 6 137.0 7.31 7 137.1 6.3 6 137.2 4.89 4 138.6 1.74 1 138.7 4.17 4 138.8 6.86 6 138.9 8.85 8 139.0 10.56 10 139.1 12.79 12 139.2 14.41 14 139.3 12.99 12 139.4 8.27 8 139.5 3.15 3 140.5 1.32 1 140.6 2.68 2 140.7 4.38 4 140.8 7.02 7 140.9 10.87 10 141.0 14.85 14 141.1 16.52 16 141.2 14.36 14 141.3 9.41 9 141.4 4.34 4 142.7 2.87 2 142.8 3.99 3 142.9 5.22 5 143.0 6.48 6 143.1 6.84 6 143.2 5.54 5 143.3 3.18 3 144.4 1.98 1 144.5 4.54 4 144.6 8.18 8 144.7 13.2 13 144.8 19.17 19 144.9 24.86 24 145.0 29.28 29 145.1 32.17 32 145.2 33.23 33 145.3 31.57 31 145.4 26.34 26 145.5 17.86 17 145.6 8.62 8 145.7 2.04 2 146.6 2.63 2 146.7 4.24 4 146.8 6.86 6 146.9 10.08 10 147.0 12.96 12 147.1 14.7 14 147.2 14.54 14 147.3 11.84 11 147.4 7.15 7 147.5 2.6 2 148.5 3.11 3 148.6 5.0 4 148.7 9.33 9 148.8 16.32 16 148.9 24.29 24 149.0 30.46 30 149.1 32.89 32 149.2 31.36 31 149.3 26.42 26 149.4 18.72 18 149.5 9.87 9 149.6 2.74 2 150.3 0.31 0 150.4 1.6 1 150.5 5.16 5 150.6 10.41 10 150.7 17.29 17 150.8 26.62 26 150.9 37.89 37 151.0 47.57 47 151.1 51.56 51 151.2 48.62 48 151.3 39.83 39 151.4 26.95 26 151.5 13.18 13 151.6 2.98 2 156.5 1.01 1 156.6 2.35 2 156.7 5.98 5 156.8 12.09 12 156.9 18.95 18 157.0 23.16 23 157.1 22.67 22 157.2 18.78 18 157.3 14.02 14 157.4 9.38 9 157.5 4.84 4 158.3 2.52 2 158.4 4.4 4 158.5 7.09 7 158.6 11.05 11 158.7 17.41 17 158.8 26.03 26 158.9 34.63 34 159.0 41.21 41 159.1 45.76 45 159.2 48.04 47 159.3 45.09 45 159.4 34.3 34 159.5 18.48 18 159.6 4.97 4 160.4 0.54 0 160.5 2.19 2 160.6 6.27 6 160.7 11.7 11 160.8 18.09 18 160.9 25.26 25 161.0 30.86 30 161.1 31.6 31 161.2 27.57 27 161.3 21.83 21 161.4 15.82 15 161.5 8.99 8 161.6 2.77 2 162.4 1.26 1 162.5 3.96 3 162.6 7.85 7 162.7 11.74 11 162.8 15.72 15 162.9 21.33 21 163.0 28.86 28 163.1 35.73 35 163.2 38.5 38 163.3 35.36 35 163.4 26.7 26 163.5 15.07 15 163.6 4.83 4 164.5 1.25 1 164.6 2.76 2 164.7 4.42 4 164.8 5.72 5 164.9 6.68 6 165.0 7.4 7 165.1 7.66 7 165.2 6.99 6 165.3 5.2 5 165.4 2.87 2 166.7 1.61 1 166.8 3.12 3 166.9 5.78 5 167.0 8.19 8 167.1 9.15 9 167.2 8.6 8 167.3 6.95 6 167.4 4.53 4 172.2 2.4 2 172.3 4.21 4 172.4 7.24 7 172.5 10.42 10 172.6 14.43 14 172.7 23.59 23 172.8 41.95 41 172.9 66.74 66 173.0 88.47 88 173.1 99.25 99 173.2 97.93 97 173.3 86.13 86 173.4 64.6 64 173.5 37.05 37 173.6 12.61 12 173.7 0.63 0 174.6 1.21 1 174.7 2.88 2 174.8 5.89 5 174.9 9.68 9 175.0 12.4 12 175.1 12.41 12 175.2 10.13 10 175.3 7.54 7 175.4 5.7 5 175.5 4.07 4 176.3 0.89 0 176.4 3.21 3 176.5 7.17 7 176.6 11.22 11 176.7 14.26 14 176.8 17.14 17 176.9 21.84 21 177.0 28.8 28 177.1 35.53 35 177.2 38.24 38 177.3 34.39 34 177.4 24.41 24 177.5 12.13 12 177.6 2.67 2 178.6 1.64 1 178.7 3.18 3 178.8 5.8 5 178.9 9.92 9 179.0 14.83 14 179.1 18.44 18 179.2 19.04 19 179.3 16.56 16 179.4 12.02 12 179.5 6.69 6 179.6 2.16 2 180.6 1.35 1 180.7 4.17 4 180.8 8.65 8 180.9 12.89 12 181.0 14.71 14 181.1 13.3 13 181.2 9.94 9 181.3 6.84 6 181.4 4.96 4 181.5 3.77 3 182.6 1.78 1 182.7 3.71 3 182.8 5.86 5 182.9 8.05 8 183.0 10.37 10 183.1 12.57 12 183.2 13.46 13 183.3 11.82 11 183.4 7.84 7 183.5 3.45 3 186.7 2.81 2 186.8 5.18 5 186.9 9.24 9 187.0 13.37 13 187.1 15.69 15 187.2 15.6 15 187.3 13.36 13 187.4 9.42 9 187.5 4.83 4 187.6 1.3 1 188.4 2.02 2 188.5 3.25 3 188.6 4.45 4 188.7 6.6 6 188.8 10.7 10 188.9 15.58 15 189.0 18.83 18 189.1 19.92 19 189.2 20.18 20 189.3 19.56 19 189.4 16.06 16 189.5 9.41 9 189.6 2.85 2 190.3 1.02 1 190.4 3.28 3 190.5 8.13 8 190.6 14.68 14 190.7 23.27 23 190.8 36.08 36 190.9 53.57 53 191.0 71.13 71 191.1 81.63 81 191.2 81.11 81 191.3 70.27 70 191.4 51.93 51 191.5 30.21 30 191.6 11.19 11 191.7 1.26 1 200.4 1.14 1 200.5 3.67 3 200.6 7.56 7 200.7 16.2 16 200.8 32.13 32 200.9 53.68 53 201.0 74.1 74 201.1 86.0 85 201.2 86.76 86 201.3 77.88 77 201.4 60.97 60 201.5 38.16 38 201.6 15.48 15 201.7 1.42 1 202.8 3.68 3 202.9 4.65 4 203.0 6.67 6 203.1 9.79 9 203.2 12.32 12 203.3 12.14 12 203.4 9.02 9 203.5 4.85 4 203.6 1.71 1 204.7 3.7 3 204.8 6.26 6 204.9 11.67 11 205.0 18.83 18 205.1 24.98 24 205.2 26.75 26 205.3 22.43 22 205.4 13.93 13 205.5 5.64 5 205.6 1.11 1 206.6 2.48 2 206.7 4.66 4 206.8 7.73 7 206.9 11.4 11 207.0 14.72 14 207.1 16.44 16 207.2 15.94 15 207.3 13.33 13 207.4 9.01 9 207.5 4.15 4 208.5 3.41 3 208.6 4.31 4 208.7 4.91 4 208.8 6.67 6 208.9 10.41 10 209.0 14.68 14 209.1 17.28 17 209.2 17.61 17 209.3 16.14 16 209.4 12.75 12 209.5 7.65 7 209.6 2.69 2 210.7 2.15 2 210.8 4.3 4 210.9 7.84 7 211.0 10.87 10 211.1 11.2 11 211.2 8.91 8 211.3 5.91 5 211.4 3.52 3 218.3 0.76 0 218.4 3.19 3 218.5 8.12 8 218.6 14.92 14 218.7 23.52 23 218.8 34.93 34 218.9 49.32 49 219.0 64.55 64 219.1 77.84 77 219.2 86.07 85 219.3 83.47 83 219.4 65.02 64 219.5 35.4 35 219.6 8.95 8 219.7 0.0 0 222.6 1.61 1 222.7 3.15 3 222.8 5.04 5 222.9 6.92 6 223.0 8.13 8 223.1 8.02 8 223.2 6.66 6 223.3 4.81 4 223.4 3.16 3 228.4 2.78 2 228.5 3.89 3 228.6 5.85 5 228.7 10.62 10 228.8 18.58 18 228.9 27.93 27 229.0 36.1 36 229.1 41.33 41 229.2 42.46 42 229.3 38.2 38 229.4 28.27 28 229.5 15.43 15 229.6 4.75 4 236.5 0.82 0 236.6 2.15 2 236.7 4.6 4 236.8 7.6 7 236.9 10.68 10 237.0 13.17 13 237.1 13.96 13 237.2 12.7 12 237.3 10.37 10 237.4 7.9 7 237.5 5.17 5 237.6 2.27 2 246.2 0.29 0 246.3 2.14 2 246.4 6.39 6 246.5 11.42 11 246.6 15.91 15 246.7 23.19 23 246.8 39.39 39 246.9 64.56 64 247.0 88.52 88 247.1 100.0 99 247.2 97.23 97 247.3 84.58 84 247.4 63.86 63 247.5 36.74 36 247.6 11.43 11 247.7 0.03 0 264.5 2.42 2 264.6 3.38 3 264.7 5.29 5 264.8 11.54 11 264.9 23.42 23 265.0 37.37 37 265.1 47.08 47 265.2 49.96 49 265.3 47.56 47 265.4 40.27 40 265.5 27.3 27 265.6 11.96 11 265.7 1.48 1 282.7 1.47 1 282.8 2.91 2 282.9 4.18 4 283.0 5.13 5 283.1 5.87 5 283.2 5.97 5 283.3 4.83 4 283.4 2.83 2 //