ACCESSION: MSBNK-NaToxAq-NA003207
RECORD_TITLE: Lycopsamine N-oxide; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75% (nominal)
AC$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$SPLASH: splash10-0076-4900000000-7a0c298064380d4d7977
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0542 C5H7+ 1 67.0542 -0.51
68.0494 C4H6N+ 1 68.0495 -0.9
70.0649 C4H8N+ 1 70.0651 -2.72
73.0647 C4H9O+ 1 73.0648 -0.97
79.0544 C6H7+ 1 79.0542 2.05
80.0495 C5H6N+ 1 80.0495 0.41
81.0573 C5H7N+ 1 81.0573 0.08
81.0699 C6H9+ 1 81.0699 0.42
82.0413 C5H6O+ 1 82.0413 -0.16
82.0651 C5H8N+ 1 82.0651 0.04
83.0492 C5H7O+ 1 83.0491 0.35
84.0808 C5H10N+ 1 84.0808 0.22
91.0544 C7H7+ 1 91.0542 2.21
93.0573 C6H7N+ 1 93.0573 0.52
94.0651 C6H8N+ 1 94.0651 0.01
95.0729 C6H9N+ 1 95.073 -0.65
96.0445 C5H6NO+ 1 96.0444 0.87
96.0808 C6H10N+ 1 96.0808 -0.09
98.0601 C5H8NO+ 1 98.06 0.39
102.055 C4H8NO2+ 1 102.055 0.41
106.0652 C7H8N+ 1 106.0651 1.03
108.0808 C7H10N+ 1 108.0808 -0.04
109.0648 C7H9O+ 1 109.0648 -0.19
109.089 C7H11N+ 1 109.0886 3.89
110.06 C6H8NO+ 1 110.06 -0.57
111.0679 C6H9NO+ 1 111.0679 0.13
112.0757 C6H10NO+ 1 112.0757 -0.13
118.0654 C8H8N+ 1 118.0651 2.31
120.0811 C8H10N+ 1 120.0808 2.68
124.0758 C7H10NO+ 1 124.0757 1.27
126.0914 C7H12NO+ 1 126.0913 0.29
128.0706 C6H10NO2+ 1 128.0706 0
136.0757 C8H10NO+ 1 136.0757 0.38
137.0835 C8H11NO+ 1 137.0835 0.15
138.0914 C8H12NO+ 1 138.0913 0.15
140.0706 C7H10NO2+ 1 140.0706 0.19
154.0864 C8H12NO2+ 1 154.0863 0.75
155.0941 C8H13NO2+ 1 155.0941 0.45
172.0969 C8H14NO3+ 1 172.0968 0.5
226.144 C12H20NO3+ 1 226.1438 1.24
316.175 C15H26NO6+ 1 316.1755 -1.33
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
67.0542 2498.4 15
68.0494 5832.7 36
70.0649 1179.4 7
73.0647 4932.2 30
79.0544 2033.2 12
80.0495 13895.5 85
81.0573 3686.7 22
81.0699 3620.6 22
82.0413 9315.8 57
82.0651 8182.7 50
83.0492 11288.3 69
84.0808 1195.5 7
91.0544 1741.1 10
93.0573 66028.4 407
94.0651 104250.5 643
95.0729 3203.9 19
96.0445 3024.8 18
96.0808 3263.9 20
98.0601 7327 45
102.055 6193 38
106.0652 8935.7 55
108.0808 11548 71
109.0648 2337.7 14
109.089 2317.4 14
110.06 5740.1 35
111.0679 71493 441
112.0757 9066.5 55
118.0654 1239.6 7
120.0811 1340.3 8
124.0758 3363.3 20
126.0914 2932.4 18
128.0706 4890.7 30
136.0757 35456.6 218
137.0835 14656 90
138.0914 102875.3 635
140.0706 3021.3 18
154.0864 11029 68
155.0941 22205.2 137
172.0969 161800.5 999
226.144 1129.2 6
316.175 1643.5 10
//
