ACCESSION: MSBNK-NaToxAq-NA002825
RECORD_TITLE: Lycopsamine N-oxide; LC-ESI-ITFT; MS2; CE: 40%; 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 2294
CH$NAME: Lycopsamine N-oxide
CH$NAME: [(7R,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H25NO6
CH$EXACT_MASS: 315.1682
CH$SMILES: C[C@@H]([C@@](C(C)C)(C(=O)OCC1=CC[N+]2([C@H]1[C@@H](CC2)O)[O-])O)O
CH$IUPAC: InChI=1S/C15H25NO6/c1-9(2)15(20,10(3)17)14(19)22-8-11-4-6-16(21)7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12+,13+,15-,16?/m0/s1
CH$LINK: PUBCHEM
CID:340067
CH$LINK: INCHIKEY
DNAWGBOKUFFVMB-FVZLBROTSA-N
CH$LINK: CHEMSPIDER
301478
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$MASS_SPECTROMETRY: COLLISION_ENERGY 40% (nominal)
AC$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 1.288 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 143.0015
MS$FOCUSED_ION: PRECURSOR_M/Z 316.1755
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$SPLASH: splash10-014i-0209000000-636aa53906e7300dad5b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
82.0651 C5H8N+ 1 82.0651 -0.51
93.0573 C6H7N+ 1 93.0573 0.38
94.0652 C6H8N+ 1 94.0651 0.37
108.0809 C7H10N+ 1 108.0808 0.96
110.06 C6H8NO+ 1 110.06 -0.78
111.0678 C6H9NO+ 1 111.0679 -0.15
112.0756 C6H10NO+ 1 112.0757 -0.62
136.0758 C8H10NO+ 1 136.0757 0.65
137.0837 C8H11NO+ 1 137.0835 1.64
138.0914 C8H12NO+ 1 138.0913 0.3
154.0863 C8H12NO2+ 1 154.0863 0.28
155.0942 C8H13NO2+ 1 155.0941 0.86
172.0969 C8H14NO3+ 1 172.0968 0.72
226.144 C12H20NO3+ 1 226.1438 0.83
272.1493 C13H22NO5+ 1 272.1492 0.01
298.1638 C15H24NO5+ 1 298.1649 -3.67
316.1756 C15H26NO6+ 1 316.1755 0.37
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
82.0651 1040.9 1
93.0573 5131.6 7
94.0652 6065.1 8
108.0809 1768.2 2
110.06 1030.6 1
111.0678 1238.8 1
112.0756 2716.6 3
136.0758 17330.5 25
137.0837 4455.3 6
138.0914 61722.3 90
154.0863 18380.3 26
155.0942 17183.7 25
172.0969 99736.9 145
226.144 4617.3 6
272.1493 8538.9 12
298.1638 2095.9 3
316.1756 684814.6 999
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