ACCESSION: MSBNK-NaToxAq-NA003468
RECORD_TITLE: alpha-Santonin; LC-ESI-ITFT; MS2; CE: 105%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 105% (nominal)
AC$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 8.952 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 116.9858
MS$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$SPLASH: splash10-0a4i-0900000000-85981f795589d4124155
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0544 C5H7+ 1 67.0542 2.26
77.0385 C6H5+ 1 77.0386 -1.07
79.0542 C6H7+ 1 79.0542 -0.06
91.0542 C7H7+ 1 91.0542 -0.12
103.0542 C8H7+ 1 103.0542 -0.4
105.0698 C8H9+ 1 105.0699 -0.38
107.0857 C8H11+ 1 107.0855 1.7
115.0542 C9H7+ 1 115.0542 -0.29
116.062 C9H8+ 1 116.0621 -0.67
117.0699 C9H9+ 1 117.0699 0.06
128.062 C10H8+ 1 128.0621 -0.29
129.0699 C10H9+ 1 129.0699 0.07
130.0777 C10H10+ 1 130.0777 -0.16
131.0492 C9H7O+ 1 131.0491 0.38
131.0856 C10H11+ 1 131.0855 0.54
135.0805 C9H11O+ 1 135.0804 0.15
140.0621 C11H8+ 1 140.0621 0.17
141.0697 C11H9+ 1 141.0699 -1.14
143.0857 C11H11+ 1 143.0855 0.89
144.0569 C10H8O+ 1 144.057 -0.76
145.0647 C10H9O+ 1 145.0648 -0.34
145.1012 C11H13+ 1 145.1012 0.13
146.0729 C10H10O+ 1 146.0726 2.06
153.0699 C12H9+ 1 153.0699 -0.05
154.0778 C12H10+ 1 154.0777 0.73
155.0856 C12H11+ 1 155.0855 0.23
157.0648 C11H9O+ 1 157.0648 0.37
158.0727 C11H10O+ 1 158.0726 0.26
159.0806 C11H11O+ 1 159.0804 0.83
171.0804 C12H11O+ 1 171.0804 -0.19
172.0878 C12H12O+ 1 172.0883 -2.94
173.0961 C12H13O+ 1 173.0961 -0.19
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
67.0544 907.5 9
77.0385 2208.6 22
79.0542 6073.6 62
91.0542 25749.2 265
103.0542 1644.9 16
105.0698 15967.2 164
107.0857 1987.8 20
115.0542 22581.6 232
116.062 5403.1 55
117.0699 10136.5 104
128.062 9761 100
129.0699 38089.4 392
130.0777 22585.3 232
131.0492 2665.1 27
131.0856 6226.3 64
135.0805 18862.3 194
140.0621 4412.9 45
141.0697 6525.8 67
143.0857 4696.8 48
144.0569 3331.5 34
145.0647 7727 79
145.1012 9642.3 99
146.0729 4218.1 43
153.0699 7106.1 73
154.0778 3393.6 34
155.0856 9547.6 98
157.0648 26156.1 269
158.0727 97039.4 999
159.0806 13576.4 139
171.0804 7884.6 81
172.0878 2992.6 30
173.0961 15047.5 154
//
