ACCESSION: MSBNK-NaToxAq-NA002826
RECORD_TITLE: Lycopsamine N-oxide; LC-ESI-ITFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45% (nominal)
AC$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$SPLASH: splash10-014i-0709000000-76073a0c5bd2f74c3cfc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0543 C5H7+ 1 67.0542 1.34
68.0495 C4H6N+ 1 68.0495 0.5
80.0495 C5H6N+ 1 80.0495 0.44
82.0414 C5H6O+ 1 82.0413 0.58
82.0652 C5H8N+ 1 82.0651 0.6
93.0573 C6H7N+ 1 93.0573 0.3
94.0651 C6H8N+ 1 94.0651 0.21
95.0729 C6H9N+ 1 95.073 -0.21
98.0603 C5H8NO+ 1 98.06 2.49
100.0754 C5H10NO+ 1 100.0757 -3.31
108.0809 C7H10N+ 1 108.0808 1.31
109.0644 C7H9O+ 1 109.0648 -3.26
109.0887 C7H11N+ 1 109.0886 0.6
110.06 C6H8NO+ 1 110.06 -0.71
111.0677 C6H9NO+ 1 111.0679 -1.25
112.0756 C6H10NO+ 1 112.0757 -0.76
118.0653 C8H8N+ 1 118.0651 1.55
120.0808 C8H10N+ 1 120.0808 0.27
126.0909 C7H12NO+ 1 126.0913 -3.18
136.0758 C8H10NO+ 1 136.0757 0.53
137.0836 C8H11NO+ 1 137.0835 0.86
138.0914 C8H12NO+ 1 138.0913 0.41
139.0994 C8H13NO+ 1 139.0992 1.61
154.0863 C8H12NO2+ 1 154.0863 0.58
155.0942 C8H13NO2+ 1 155.0941 0.67
172.0969 C8H14NO3+ 1 172.0968 0.72
226.1439 C12H20NO3+ 1 226.1438 0.49
272.1495 C13H22NO5+ 1 272.1492 0.9
298.1646 C15H24NO5+ 1 298.1649 -0.91
316.1756 C15H26NO6+ 1 316.1755 0.56
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
67.0543 1009 2
68.0495 2056.6 4
80.0495 2085.5 4
82.0414 2066.6 4
82.0652 1936.6 4
93.0573 13209.7 27
94.0651 11741.1 24
95.0729 2462.8 5
98.0603 2556.3 5
100.0754 1230.3 2
108.0809 5281.3 11
109.0644 1429 3
109.0887 1756.8 3
110.06 2087.9 4
111.0677 3032.3 6
112.0756 4371.9 9
118.0653 1204.3 2
120.0808 1632.9 3
126.0909 1156.7 2
136.0758 28756.4 60
137.0836 7487.1 15
138.0914 106717.3 225
139.0994 2289.9 4
154.0863 25126.7 53
155.0942 31679.6 66
172.0969 175587.9 370
226.1439 8487.2 17
272.1495 7035.4 14
298.1646 3672.7 7
316.1756 473041.7 999
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