ACCESSION: MSBNK-NaToxAq-NA001319
RECORD_TITLE: Artemisinin; LC-ESI-ITFT; MS2; CE: 70%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$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$SPLASH: splash10-053v-5900000000-f6cdd4cd2bf1b8045e2a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  81.0701 C6H9+ 1 81.0699 2.28
  91.0544 C7H7+ 1 91.0542 1.95
  93.07 C7H9+ 1 93.0699 1.14
  95.0856 C7H11+ 1 95.0855 0.69
  105.0699 C8H9+ 1 105.0699 0.32
  107.0855 C8H11+ 1 107.0855 -0.23
  119.0858 C9H11+ 1 119.0855 2.31
  131.0855 C10H11+ 1 131.0855 0.15
  133.1014 C10H13+ 1 133.1012 1.52
  145.1011 C11H13+ 1 145.1012 -0.32
  161.0958 C11H13O+ 1 161.0961 -1.87
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  81.0701 1253.2 339
  91.0544 2250.1 609
  93.07 3688.1 999
  95.0856 2845.9 770
  105.0699 3452.9 935
  107.0855 2172.9 588
  119.0858 1876.3 508
  131.0855 2599.7 704
  133.1014 2328.2 630
  145.1011 2168.4 587
  161.0958 1251.9 339
//