ACCESSION: MSBNK-NaToxAq-NA002722
RECORD_TITLE: alpha-Santonin; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+
DATE: 2020.02.21
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$MASS_SPECTROMETRY: COLLISION_ENERGY 50% (nominal)
AC$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 8.985 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 247.1327
MS$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$SPLASH: splash10-00di-0900000000-e0137445f0d0261c76c9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
135.0804 C9H11O+ 1 135.0804 -0.05
145.1012 C11H13+ 1 145.1012 0.45
149.0961 C10H13O+ 1 149.0961 0.26
155.0855 C12H11+ 1 155.0855 0.13
158.0727 C11H10O+ 1 158.0726 0.55
159.0805 C11H11O+ 1 159.0804 0.63
161.0959 C11H13O+ 1 161.0961 -0.99
172.0883 C12H12O+ 1 172.0883 0.24
173.0962 C12H13O+ 1 173.0961 0.51
174.104 C12H14O+ 1 174.1039 0.43
186.1041 C13H14O+ 1 186.1039 1.22
187.1116 C13H15O+ 1 187.1117 -0.98
201.1274 C14H17O+ 1 201.1274 0.2
229.1221 C15H17O2+ 1 229.1223 -0.71
247.1329 C15H19O3+ 1 247.1329 0.18
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
135.0804 24376.6 91
145.1012 30865.7 115
149.0961 4941 18
155.0855 8866.8 33
158.0727 13001.2 48
159.0805 3187.6 11
161.0959 4006.4 14
172.0883 1690.1 6
173.0962 267066.3 999
174.104 9801.2 36
186.1041 3450 12
187.1116 1661.5 6
201.1274 20794.2 77
229.1221 1565.7 5
247.1329 1203.7 4
//
