ACCESSION: MSBNK-NaToxAq-NA003204
RECORD_TITLE: Lycopsamine N-oxide; LC-ESI-ITFT; MS2; CE: 60%; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60% (nominal)
AC$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 1.287 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 143.0014
MS$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$SPLASH: splash10-00dr-2900000000-85dca7b0bbe9e5db08f7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0541 C4H7+ 1 55.0542 -2.93
67.0543 C5H7+ 1 67.0542 0.62
68.0494 C4H6N+ 1 68.0495 -0.79
73.0648 C4H9O+ 1 73.0648 -0.34
80.0495 C5H6N+ 1 80.0495 0.41
81.0698 C6H9+ 1 81.0699 -0.8
82.0413 C5H6O+ 1 82.0413 -0.26
82.0652 C5H8N+ 1 82.0651 0.42
83.0492 C5H7O+ 1 83.0491 0.25
93.0573 C6H7N+ 1 93.0573 -0.05
94.0651 C6H8N+ 1 94.0651 -0.32
95.0492 C6H7O+ 1 95.0491 0.3
95.0729 C6H9N+ 1 95.073 -0.73
96.0443 C5H6NO+ 1 96.0444 -1.03
96.081 C6H10N+ 1 96.0808 2.53
98.0601 C5H8NO+ 1 98.06 0.39
100.0756 C5H10NO+ 1 100.0757 -1.28
102.0548 C4H8NO2+ 1 102.055 -1.16
106.0651 C7H8N+ 1 106.0651 -0.62
108.0808 C7H10N+ 1 108.0808 -0.11
109.0647 C7H9O+ 1 109.0648 -0.89
109.0887 C7H11N+ 1 109.0886 0.67
110.06 C6H8NO+ 1 110.06 -0.01
111.0678 C6H9NO+ 1 111.0679 -0.28
112.0756 C6H10NO+ 1 112.0757 -0.4
118.065 C8H8N+ 1 118.0651 -1.37
120.0804 C8H10N+ 1 120.0808 -2.79
124.0761 C7H10NO+ 1 124.0757 3.55
126.0912 C7H12NO+ 1 126.0913 -1.28
128.0708 C6H10NO2+ 1 128.0706 1.91
136.0757 C8H10NO+ 1 136.0757 0.15
137.0835 C8H11NO+ 1 137.0835 0.04
138.0913 C8H12NO+ 1 138.0913 -0.18
140.0706 C7H10NO2+ 1 140.0706 0.09
154.0863 C8H12NO2+ 1 154.0863 0.26
155.0941 C8H13NO2+ 1 155.0941 0.05
172.0968 C8H14NO3+ 1 172.0968 0.14
226.1439 C12H20NO3+ 1 226.1438 0.43
316.1755 C15H26NO6+ 1 316.1755 0.02
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
55.0541 1770.8 5
67.0543 2310.2 6
68.0494 4665.7 13
73.0648 4383.2 12
80.0495 7401.1 21
81.0698 2762.4 8
82.0413 10218.8 30
82.0652 7364.9 21
83.0492 11264.1 33
93.0573 59350.9 174
94.0651 61135.1 180
95.0492 1853 5
95.0729 3937.2 11
96.0443 2530.5 7
96.081 1736.6 5
98.0601 8925.8 26
100.0756 2589.7 7
102.0548 4445.4 13
106.0651 4550.2 13
108.0808 15177.8 44
109.0647 4274.2 12
109.0887 2622.3 7
110.06 7244.4 21
111.0678 30846.2 90
112.0756 13356.5 39
118.065 2891.3 8
120.0804 2598.7 7
124.0761 1776.5 5
126.0912 4529.2 13
128.0708 2613.9 7
136.0757 57066.3 168
137.0835 17306.9 50
138.0913 231621.8 682
140.0706 1819.5 5
154.0863 31789.7 93
155.0941 50476.4 148
172.0968 339115.1 999
226.1439 6225.5 18
316.1755 82304.2 242
//
