ACCESSION: MSBNK-NaToxAq-NA003101
RECORD_TITLE: alpha-Santonin; LC-ESI-ITFT; MS2; CE: 70%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70% (nominal)
AC$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 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$SPLASH: splash10-05fr-0900000000-45658ed3c123dce2b4ae
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
91.0543 C7H7+ 1 91.0542 1.12
105.0699 C8H9+ 1 105.0699 0.21
117.0699 C9H9+ 1 117.0699 0.01
129.0698 C10H9+ 1 129.0699 -0.29
130.0776 C10H10+ 1 130.0777 -1.1
131.0853 C10H11+ 1 131.0855 -1.56
135.0805 C9H11O+ 1 135.0804 0.36
145.1013 C11H13+ 1 145.1012 0.62
149.0961 C10H13O+ 1 149.0961 -0.08
155.0856 C12H11+ 1 155.0855 0.6
158.0727 C11H10O+ 1 158.0726 0.63
159.0805 C11H11O+ 1 159.0804 0.14
160.0885 C11H12O+ 1 160.0883 1.66
161.0962 C11H13O+ 1 161.0961 0.89
171.0809 C12H11O+ 1 171.0804 2.96
172.0883 C12H12O+ 1 172.0883 0.46
173.0962 C12H13O+ 1 173.0961 0.55
174.104 C12H14O+ 1 174.1039 0.55
186.104 C13H14O+ 1 186.1039 0.24
201.1273 C14H17O+ 1 201.1274 -0.6
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
91.0543 2769.3 26
105.0699 3286 31
117.0699 5667.2 53
129.0698 1382.4 13
130.0776 1942.5 18
131.0853 3786.4 36
135.0805 26844.5 255
145.1013 39247.2 373
149.0961 3532 33
155.0856 20723.4 197
158.0727 55919.5 532
159.0805 10332.4 98
160.0885 1956.8 18
161.0962 3420.7 32
171.0809 1650.7 15
172.0883 4237 40
173.0962 104878.4 999
174.104 7425.8 70
186.104 5445.7 51
201.1273 5119.6 48
//
