ACCESSION: MSBNK-NaToxAq-NA001322
RECORD_TITLE: Artemisinin; LC-ESI-ITFT; MS2; CE: 65%; 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 65 % (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$CHROMATOGRAPHY: RETENTION_TIME 11.426 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 305.1359
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: splash10-00kb-0090000000-31c5a47b6f0dc6221923
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
125.0962 C8H13O+ 1 125.0961 1.07
135.0439 C8H7O2+ 1 135.0441 -1.07
149.1328 C11H17+ 1 149.1325 2.35
157.0863 C8H13O3+ 1 157.0859 2.29
167.1059 C10H15O2+ 1 167.1067 -4.35
173.0964 C12H13O+ 1 173.0961 1.81
177.1275 C12H17O+ 1 177.1274 0.4
179.1064 C11H15O2+ 1 179.1067 -1.35
191.1073 C12H15O2+ 1 191.1067 3.41
201.1276 C14H17O+ 1 201.1274 1.21
205.1223 C13H17O2+ 1 205.1223 0.08
209.1171 C12H17O3+ 1 209.1172 -0.34
219.138 C14H19O2+ 1 219.138 0.33
223.133 C13H19O3+ 1 223.1329 0.55
229.1224 C15H17O2+ 1 229.1223 0.4
237.1486 C14H21O3+ 1 237.1485 0.49
247.133 C15H19O3+ 1 247.1329 0.61
265.1437 C15H21O4+ 1 265.1434 1.16
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
125.0962 3925.7 39
135.0439 1130.7 11
149.1328 1218.7 12
157.0863 2874 29
167.1059 1237.2 12
173.0964 3063.3 31
177.1275 2667 27
179.1064 1443.3 14
191.1073 2487.9 25
201.1276 9061.7 91
205.1223 9823.6 99
209.1171 2598.9 26
219.138 11752.2 119
223.133 8474.6 85
229.1224 5432.5 55
237.1486 4511.3 45
247.133 98579.3 999
265.1437 56668.5 574
//
