ACCESSION: MSBNK-NaToxAq-NA000812
RECORD_TITLE: Artemisinin; LC-ESI-ITFT; MS2; CE: 15%; R=15000; [M+H]+
DATE: 2019.07.31
AUTHORS: Tobias Schulze, Vaidotas Kisielius, Xiaomeng Liang, Mulatu Yohannes Nanusha, Martin Krauss, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany and University of Copenhagen (UCPH), Denmark
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 9
CH$NAME: Artemisinin
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H22O5
CH$EXACT_MASS: 282.1467
CH$SMILES: C[C@@H]1CC[C@H]2[C@@H](C)C(=O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4
CH$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$LINK: INCHIKEY
BLUAFEHZUWYNDE-NNWCWBAJSA-N
CH$LINK: PUBCHEM
CID:68827
CH$LINK: COMPTOX
DTXSID2040652
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50x2.1 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5/0 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.318 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 305.1353
MS$FOCUSED_ION: PRECURSOR_M/Z 283.154
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.12.0
PK$SPLASH: splash10-014j-0290000000-42838f570bbbfb62f0be
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
95.0854 C7H11+ 1 95.0855 -0.87
119.0854 C9H11+ 1 119.0855 -1.26
121.1011 C9H13+ 1 121.1012 -0.5
125.0961 C8H13O+ 1 125.0961 0.01
133.1014 C10H13+ 1 133.1012 1.72
135.044 C8H7O2+ 1 135.0441 -0.42
145.1011 C11H13+ 1 145.1012 -0.63
149.0961 C10H13O+ 1 149.0961 0.3
149.1326 C11H17+ 1 149.1325 0.55
151.1125 C10H15O+ 1 151.1117 4.7
157.0858 C8H13O3+ 1 157.0859 -0.8
159.1169 C12H15+ 1 159.1168 0.41
161.0957 C11H13O+ 1 161.0961 -2.55
161.1325 C12H17+ 1 161.1325 -0.14
163.1113 C11H15O+ 1 163.1117 -2.49
173.0962 C12H13O+ 1 173.0961 0.36
177.1271 C12H17O+ 1 177.1274 -1.9
179.1064 C11H15O2+ 1 179.1067 -1.24
187.1116 C13H15O+ 1 187.1117 -1
191.1059 C12H15O2+ 1 191.1067 -3.99
191.1432 C13H19O+ 1 191.143 1.07
195.1379 C12H19O2+ 1 195.138 -0.19
201.1275 C14H17O+ 1 201.1274 0.38
203.1427 C14H19O+ 1 203.143 -1.92
205.1222 C13H17O2+ 1 205.1223 -0.49
209.1169 C12H17O3+ 1 209.1172 -1.71
209.1532 C13H21O2+ 1 209.1536 -2.04
219.1378 C14H19O2+ 1 219.138 -0.69
221.1534 C14H21O2+ 1 221.1536 -0.75
223.133 C13H19O3+ 1 223.1329 0.47
229.122 C15H17O2+ 1 229.1223 -1.16
237.1485 C14H21O3+ 1 237.1485 0.06
247.1328 C15H19O3+ 1 247.1329 -0.4
265.1434 C15H21O4+ 1 265.1434 -0.18
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
95.0854 1174.2 13
119.0854 9113.2 104
121.1011 1826.9 20
125.0961 5424.9 62
133.1014 1474.7 16
135.044 2199.1 25
145.1011 2727.1 31
149.0961 2403.8 27
149.1326 2698.7 30
151.1125 1007.5 11
157.0858 5684.4 64
159.1169 5090.2 58
161.0957 1196.2 13
161.1325 2121.7 24
163.1113 1652.7 18
173.0962 2769.3 31
177.1271 3490.5 39
179.1064 3772.4 43
187.1116 1689.8 19
191.1059 3014.8 34
191.1432 1890.9 21
195.1379 3276.5 37
201.1275 6237.8 71
203.1427 2243.4 25
205.1222 24446.2 279
209.1169 6552 74
209.1532 2245.3 25
219.1378 11008 125
221.1534 4023.3 46
223.133 8646.7 98
229.122 7442.7 85
237.1485 9347.6 106
247.1328 65449.3 748
265.1434 87370.5 999
//
