ACCESSION: MSBNK-NaToxAq-NA002059
RECORD_TITLE: Artemisinin; LC-ESI-ITFT; MS2; CE: 80%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$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 11.432 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 305.1357
MS$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$SPLASH: splash10-00kb-0090000000-44546377d69fb7e72773
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  157.0858 C8H13O3+ 1 157.0859 -0.67
  173.0961 C12H13O+ 1 173.0961 0.14
  191.1068 C12H15O2+ 1 191.1067 1.01
  201.1275 C14H17O+ 1 201.1274 0.35
  205.1223 C13H17O2+ 1 205.1223 -0.23
  219.1379 C14H19O2+ 1 219.138 -0.05
  223.1328 C13H19O3+ 1 223.1329 -0.51
  229.1223 C15H17O2+ 1 229.1223 -0.11
  237.1489 C14H21O3+ 1 237.1485 1.58
  247.1329 C15H19O3+ 1 247.1329 0.15
  265.1436 C15H21O4+ 1 265.1434 0.44
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  157.0858 4184.4 39
  173.0961 4329 40
  191.1068 3262.5 30
  201.1275 9653.9 90
  205.1223 11048.4 104
  219.1379 13425.5 126
  223.1328 8327.2 78
  229.1223 9364.7 88
  237.1489 5425.1 51
  247.1329 106031.6 999
  265.1436 60379.5 568
//