ACCESSION: MSBNK-NaToxAq-NA001066
RECORD_TITLE: Artemisinin; LC-ESI-ITFT; MS2; CE: 35%; 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 35 % (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-0090000000-900139636eccded16c92
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
95.0855 C7H11+ 1 95.0855 -0.49
119.0854 C9H11+ 1 119.0855 -1.42
125.0961 C8H13O+ 1 125.0961 -0.09
131.0859 C10H11+ 1 131.0855 3.16
135.0444 C8H7O2+ 1 135.0441 2.67
145.101 C11H13+ 1 145.1012 -1.12
157.086 C8H13O3+ 1 157.0859 0.63
173.096 C12H13O+ 1 173.0961 -0.72
177.1278 C12H17O+ 1 177.1274 2.19
187.112 C13H15O+ 1 187.1117 1.15
201.1276 C14H17O+ 1 201.1274 0.88
205.1223 C13H17O2+ 1 205.1223 0
209.1165 C12H17O3+ 1 209.1172 -3.27
219.1379 C14H19O2+ 1 219.138 -0.3
223.1329 C13H19O3+ 1 223.1329 0.14
229.1223 C15H17O2+ 1 229.1223 -0.14
237.1483 C14H21O3+ 1 237.1485 -1.03
247.1328 C15H19O3+ 1 247.1329 -0.2
265.1435 C15H21O4+ 1 265.1434 0.2
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
95.0855 1114.8 9
119.0854 1788.6 14
125.0961 4992 40
131.0859 1234.5 10
135.0444 2106 17
145.101 1938.1 15
157.086 5109.8 41
173.096 2112.6 17
177.1278 1749.3 14
187.112 2108.2 17
201.1276 7765.7 63
205.1223 9466.4 77
209.1165 2554.4 20
219.1379 10758.8 87
223.1329 7685.6 62
229.1223 7045.8 57
237.1483 3753.7 30
247.1328 122411.3 999
265.1435 71343.1 582
//
