ACCESSION: MSBNK-NaToxAq-NA000815
RECORD_TITLE: Artemisinin; LC-ESI-ITFT; MS2; CE: 30%; 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 HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$SPLASH: splash10-06dj-1890000000-5d2e3fbe0e423dcabe9f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  95.0854 C7H11+ 1 95.0855 -0.87
  121.1011 C9H13+ 1 121.1012 -0.44
  149.0958 C10H13O+ 1 149.0961 -1.95
  159.1166 C12H15+ 1 159.1168 -1.22
  161.0961 C11H13O+ 1 161.0961 -0.18
  163.1118 C11H15O+ 1 163.1117 0.41
  173.132 C13H17+ 1 173.1325 -3.04
  177.1278 C12H17O+ 1 177.1274 2.41
  191.1433 C13H19O+ 1 191.143 1.55
  201.1274 C14H17O+ 1 201.1274 0
  205.1224 C13H17O2+ 1 205.1223 0.47
  219.1381 C14H19O2+ 1 219.138 0.63
  247.1326 C15H19O3+ 1 247.1329 -1.02
  265.1438 C15H21O4+ 1 265.1434 1.2
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  95.0854 2087.7 388
  121.1011 1643.6 306
  149.0958 1445.9 269
  159.1166 2105.2 392
  161.0961 1167.7 217
  163.1118 1254.7 233
  173.132 1525.8 284
  177.1278 1807.2 336
  191.1433 1720.8 320
  201.1274 2088.2 388
  205.1224 2645.3 492
  219.1381 5363.3 999
  247.1326 2545.3 474
  265.1438 1236.3 230
//