ACCESSION: MSBNK-NaToxAq-NA001195
RECORD_TITLE: Artemisinin; LC-ESI-ITFT; MS2; CE: 50%; 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 50 % (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$CHROMATOGRAPHY: RETENTION_TIME 11.441 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 305.1356
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-0090000000-5c53740da38db1ed14e4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
119.0855 C9H11+ 1 119.0855 -0.05
125.0962 C8H13O+ 1 125.0961 0.76
131.0859 C10H11+ 1 131.0855 2.81
135.0442 C8H7O2+ 1 135.0441 1.23
157.0859 C8H13O3+ 1 157.0859 -0.4
173.0967 C12H13O+ 1 173.0961 3.46
177.1272 C12H17O+ 1 177.1274 -1.31
187.112 C13H15O+ 1 187.1117 1.12
201.1277 C14H17O+ 1 201.1274 1.33
205.1225 C13H17O2+ 1 205.1223 0.73
209.1172 C12H17O3+ 1 209.1172 0.07
219.1382 C14H19O2+ 1 219.138 1.13
223.1328 C13H19O3+ 1 223.1329 -0.25
229.1225 C15H17O2+ 1 229.1223 1.01
237.1485 C14H21O3+ 1 237.1485 -0.24
247.133 C15H19O3+ 1 247.1329 0.37
265.1436 C15H21O4+ 1 265.1434 0.67
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
119.0855 1044 11
125.0962 2945.5 33
131.0859 1068.6 12
135.0442 1134.6 12
157.0859 2943.5 33
173.0967 2365.6 26
177.1272 1647.6 18
187.112 1431 16
201.1277 7344 82
205.1225 8600.1 96
209.1172 1516.4 17
219.1382 9485.3 106
223.1328 8406 94
229.1225 5534.4 62
237.1485 4149.2 46
247.133 88791.9 999
265.1436 47784.8 537
//
