ACCESSION: MSBNK-NaToxAq-NA001582
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$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$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$CHROMATOGRAPHY: RETENTION_TIME 11.319 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 283.1539
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: splash10-014j-0290000000-8fc94823278f61161bff
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
107.0857 C8H11+ 1 107.0855 1.2
119.0856 C9H11+ 1 119.0855 0.91
121.1014 C9H13+ 1 121.1012 1.59
125.0963 C8H13O+ 1 125.0961 1.58
133.1015 C10H13+ 1 133.1012 2.4
135.0443 C8H7O2+ 1 135.0441 1.94
145.1013 C11H13+ 1 145.1012 1.1
149.0964 C10H13O+ 1 149.0961 2.06
149.1326 C11H17+ 1 149.1325 0.77
151.1115 C10H15O+ 1 151.1117 -1.43
157.0862 C8H13O3+ 1 157.0859 1.49
159.1171 C12H15+ 1 159.1168 1.49
161.1325 C12H17+ 1 161.1325 0.06
173.0963 C12H13O+ 1 173.0961 1.15
177.1275 C12H17O+ 1 177.1274 0.51
179.1068 C11H15O2+ 1 179.1067 0.64
181.1228 C11H17O2+ 1 181.1223 2.73
191.1067 C12H15O2+ 1 191.1067 0.46
191.1432 C13H19O+ 1 191.143 0.89
195.1382 C12H19O2+ 1 195.138 1.28
197.1176 C11H17O3+ 1 197.1172 1.76
201.1277 C14H17O+ 1 201.1274 1.52
203.1433 C14H19O+ 1 203.143 1.49
205.1225 C13H17O2+ 1 205.1223 1.13
209.1174 C12H17O3+ 1 209.1172 0.9
219.1382 C14H19O2+ 1 219.138 0.93
221.1538 C14H21O2+ 1 221.1536 1.04
223.1332 C13H19O3+ 1 223.1329 1.53
229.1225 C15H17O2+ 1 229.1223 0.66
237.1486 C14H21O3+ 1 237.1485 0.44
247.133 C15H19O3+ 1 247.1329 0.65
255.1593 C14H23O4+ 1 255.1591 0.87
265.1437 C15H21O4+ 1 265.1434 0.99
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
107.0857 1885.4 18
119.0856 8043.1 80
121.1014 2972 29
125.0963 6674.7 67
133.1015 1748.3 17
135.0443 3159.6 31
145.1013 2733.3 27
149.0964 3962.5 39
149.1326 2850.2 28
151.1115 2449.1 24
157.0862 7505.8 75
159.1171 4920.2 49
161.1325 2054 20
173.0963 7587.6 76
177.1275 6831.8 68
179.1068 4269.8 42
181.1228 1811.2 18
191.1067 4808.5 48
191.1432 2823.2 28
195.1382 4302.2 43
197.1176 1420.5 14
201.1277 12792.4 128
203.1433 3100.6 31
205.1225 27043.1 271
209.1174 9450.1 94
219.1382 15287.7 153
221.1538 3408.8 34
223.1332 10608.5 106
229.1225 12582.4 126
237.1486 12822.6 128
247.133 99300 997
255.1593 1926.5 19
265.1437 99461 999
//
