ACCESSION: MSBNK-NaToxAq-NA003100
RECORD_TITLE: alpha-Santonin; LC-ESI-ITFT; MS2; CE: 65%; R=15000; [M+H]+
DATE: 2020.02.22
AUTHORS: Tobias Schulze, Martin Krauss, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2020 by Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 2267
CH$NAME: alpha-Santonin
CH$NAME: Santonin
CH$NAME: (3S,3aS,5aS,9bS)-3,5a,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H18O3
CH$EXACT_MASS: 246.1256
CH$SMILES: C[C@H]1[C@@H]2CC[C@]3(C=CC(=O)C(=C3[C@H]2OC1=O)C)C
CH$IUPAC: InChI=1S/C15H18O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h5,7-8,10,13H,4,6H2,1-3H3/t8-,10-,13-,15-/m0/s1
CH$LINK: CAS
481-06-1
CH$LINK: CHEBI
16363
CH$LINK: KEGG
D00154
CH$LINK: LIPIDMAPS
LMPR0103190001
CH$LINK: PUBCHEM
CID:221071
CH$LINK: INCHIKEY
XJHDMGJURBVLLE-BOCCBSBMSA-N
CH$LINK: CHEMSPIDER
191779
CH$LINK: COMPTOX
DTXSID7045312
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$MASS_SPECTROMETRY: COLLISION_ENERGY 65% (nominal)
AC$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 9.016 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 116.9859
MS$FOCUSED_ION: PRECURSOR_M/Z 247.1329
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 2.14.1
PK$SPLASH: splash10-00di-0900000000-c6af904fdb32e7b1e2d0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
91.0543 C7H7+ 1 91.0542 0.37
105.0699 C8H9+ 1 105.0699 0.36
117.0699 C9H9+ 1 117.0699 0.6
129.07 C10H9+ 1 129.0699 1.13
131.0855 C10H11+ 1 131.0855 -0.05
135.0804 C9H11O+ 1 135.0804 0.02
143.0856 C11H11+ 1 143.0855 0.65
145.1012 C11H13+ 1 145.1012 0.31
146.072 C10H10O+ 1 146.0726 -3.92
149.0962 C10H13O+ 1 149.0961 0.84
155.0855 C12H11+ 1 155.0855 0.11
158.0726 C11H10O+ 1 158.0726 0.14
159.0805 C11H11O+ 1 159.0804 0.23
160.0882 C11H12O+ 1 160.0883 -0.34
161.0963 C11H13O+ 1 161.0961 1.17
172.0884 C12H12O+ 1 172.0883 0.55
173.0961 C12H13O+ 1 173.0961 0.28
174.1039 C12H14O+ 1 174.1039 -0.15
186.1039 C13H14O+ 1 186.1039 -0.09
201.1272 C14H17O+ 1 201.1274 -1.05
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
91.0543 1556.7 10
105.0699 2740.2 19
117.0699 3631.6 25
129.07 1878.5 13
131.0855 2724.2 19
135.0804 28217.2 198
143.0856 1123.2 7
145.1012 45394.8 319
146.072 1224.6 8
149.0962 5122.5 36
155.0855 17995.3 126
158.0726 45119.6 317
159.0805 9078.5 63
160.0882 1412.7 9
161.0963 4273.7 30
172.0884 4583.9 32
173.0961 141849.4 999
174.1039 8735.9 61
186.1039 5342.8 37
201.1272 8333.5 58
//
