ACCESSION: MSBNK-NaToxAq-NA001705
RECORD_TITLE: Artemisinin; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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 11.425 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$SPLASH: splash10-00kb-0090000000-0a74d79e807a737de849
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  125.0961 C8H13O+ 1 125.0961 0.01
  131.0857 C10H11+ 1 131.0855 1.49
  135.0441 C8H7O2+ 1 135.0441 0.24
  157.0863 C8H13O3+ 1 157.0859 2.59
  173.0963 C12H13O+ 1 173.0961 1.18
  177.1267 C12H17O+ 1 177.1274 -4.04
  187.1122 C13H15O+ 1 187.1117 2.55
  201.1274 C14H17O+ 1 201.1274 0.15
  205.1225 C13H17O2+ 1 205.1223 0.75
  219.1379 C14H19O2+ 1 219.138 -0.31
  223.1329 C13H19O3+ 1 223.1329 0.12
  229.1227 C15H17O2+ 1 229.1223 1.66
  237.1487 C14H21O3+ 1 237.1485 0.93
  247.133 C15H19O3+ 1 247.1329 0.5
  265.1437 C15H21O4+ 1 265.1434 0.81
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  125.0961 4047.2 36
  131.0857 1828.8 16
  135.0441 2201 19
  157.0863 4888.7 43
  173.0963 4362.1 38
  177.1267 1983.8 17
  187.1122 1435.8 12
  201.1274 10830.8 96
  205.1225 14574.9 130
  219.1379 15911.2 142
  223.1329 10383.5 92
  229.1227 9559.1 85
  237.1487 6888.4 61
  247.133 111772.1 999
  265.1437 65796.6 588
//