ACCESSION: MSBNK-NaToxAq-NA001580
RECORD_TITLE: Artemisinin; LC-ESI-ITFT; MS2; CE: 60%; 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 60 % (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-0290000000-064748fc9d87ca7e5f38
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
107.0857 C8H11+ 1 107.0855 1.77
119.0856 C9H11+ 1 119.0855 0.59
121.1013 C9H13+ 1 121.1012 0.77
125.0963 C8H13O+ 1 125.0961 1.7
133.1011 C10H13+ 1 133.1012 -0.58
135.0443 C8H7O2+ 1 135.0441 1.6
145.1013 C11H13+ 1 145.1012 0.89
149.0963 C10H13O+ 1 149.0961 1.44
149.1327 C11H17+ 1 149.1325 1.8
151.112 C10H15O+ 1 151.1117 1.91
157.0859 C8H13O3+ 1 157.0859 -0.26
159.1168 C12H15+ 1 159.1168 -0.43
161.1323 C12H17+ 1 161.1325 -0.8
173.0962 C12H13O+ 1 173.0961 0.71
177.1276 C12H17O+ 1 177.1274 1.2
179.1071 C11H15O2+ 1 179.1067 2.51
181.1227 C11H17O2+ 1 181.1223 2.23
191.1066 C12H15O2+ 1 191.1067 -0.34
191.1436 C13H19O+ 1 191.143 2.73
195.1383 C12H19O2+ 1 195.138 1.59
197.1178 C11H17O3+ 1 197.1172 2.69
201.1273 C14H17O+ 1 201.1274 -0.3
203.1434 C14H19O+ 1 203.143 1.64
205.1223 C13H17O2+ 1 205.1223 0.09
209.1171 C12H17O3+ 1 209.1172 -0.55
219.1381 C14H19O2+ 1 219.138 0.51
221.1539 C14H21O2+ 1 221.1536 1.18
223.133 C13H19O3+ 1 223.1329 0.57
229.1223 C15H17O2+ 1 229.1223 0
237.1487 C14H21O3+ 1 237.1485 0.76
247.1329 C15H19O3+ 1 247.1329 0.28
255.1592 C14H23O4+ 1 255.1591 0.51
265.1436 C15H21O4+ 1 265.1434 0.65
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
107.0857 1369.4 23
119.0856 6912.9 120
121.1013 1903.5 33
125.0963 3904.6 68
133.1011 1650.5 28
135.0443 1681.8 29
145.1013 1467.5 25
149.0963 3648.7 63
149.1327 1757.7 30
151.112 1627.3 28
157.0859 3994 69
159.1168 2571.8 44
161.1323 1492.3 26
173.0962 2834.8 49
177.1276 3625.8 63
179.1071 2993.7 52
181.1227 1764.9 30
191.1066 3608.4 63
191.1436 1134.3 19
195.1383 3527.7 61
197.1178 1039.9 18
201.1273 5738.3 100
203.1434 1708 29
205.1223 21034.6 367
209.1171 6197 108
219.1381 9521.7 166
221.1539 3699.7 64
223.133 6571.1 114
229.1223 7138.8 124
237.1487 7364.8 128
247.1329 49414.7 863
255.1592 1493.2 26
265.1436 57151.6 999
//
