ACCESSION: MSBNK-NaToxAq-NA003571
RECORD_TITLE: Lycopsamine N-oxide; LC-ESI-ITFT; MS2; CE: 95%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 95% (nominal)
AC$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 1.285 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$SPLASH: splash10-0006-9600000000-fef9cab06880f10bc1e7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
66.0462 C5H6+ 1 66.0464 -2.91
67.0417 C4H5N+ 1 67.0417 0.94
67.0542 C5H7+ 1 67.0542 -0.35
68.0494 C4H6N+ 1 68.0495 -0.53
70.065 C4H8N+ 1 70.0651 -1.4
73.0648 C4H9O+ 1 73.0648 0.16
79.0541 C6H7+ 1 79.0542 -1.89
80.0495 C5H6N+ 1 80.0495 0.41
81.0574 C5H7N+ 1 81.0573 0.64
81.0699 C6H9+ 1 81.0699 -0.15
82.0413 C5H6O+ 1 82.0413 -0.01
82.0651 C5H8N+ 1 82.0651 -0.08
83.0492 C5H7O+ 1 83.0491 0.49
84.0807 C5H10N+ 1 84.0808 -0.74
91.0543 C7H7+ 1 91.0542 0.72
92.0494 C6H6N+ 1 92.0495 -0.86
93.0573 C6H7N+ 1 93.0573 0.45
94.0651 C6H8N+ 1 94.0651 0.03
95.0729 C6H9N+ 1 95.073 -0.06
96.0445 C5H6NO+ 1 96.0444 0.75
96.0809 C6H10N+ 1 96.0808 1.3
98.0602 C5H8NO+ 1 98.06 1.61
102.055 C4H8NO2+ 1 102.055 0.1
106.0652 C7H8N+ 1 106.0651 0.59
108.0808 C7H10N+ 1 108.0808 0.24
109.0647 C7H9O+ 1 109.0648 -0.68
110.0601 C6H8NO+ 1 110.06 0.47
111.0679 C6H9NO+ 1 111.0679 0.2
112.0756 C6H10NO+ 1 112.0757 -0.81
118.0652 C8H8N+ 1 118.0651 0.29
124.0757 C7H10NO+ 1 124.0757 -0.03
128.0706 C6H10NO2+ 1 128.0706 -0.12
136.0757 C8H10NO+ 1 136.0757 0.29
137.0835 C8H11NO+ 1 137.0835 0.06
138.0914 C8H12NO+ 1 138.0913 0.17
140.0706 C7H10NO2+ 1 140.0706 -0.11
154.0862 C8H12NO2+ 1 154.0863 -0.51
155.0942 C8H13NO2+ 1 155.0941 0.67
172.0969 C8H14NO3+ 1 172.0968 0.47
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
66.0462 1022.4 7
67.0417 3165.9 22
67.0542 7219.3 52
68.0494 8782.7 63
70.065 1691.5 12
73.0648 1969.4 14
79.0541 2802.5 20
80.0495 49214.5 357
81.0574 4264.1 30
81.0699 3934.7 28
82.0413 6684.1 48
82.0651 10464.4 75
83.0492 13088.2 95
84.0807 1011 7
91.0543 1996.9 14
92.0494 4854.4 35
93.0573 74139.7 538
94.0651 137576.3 999
95.0729 2466 17
96.0445 4378 31
96.0809 3194.7 23
98.0602 3673.9 26
102.055 8072.3 58
106.0652 11492 83
108.0808 11054.6 80
109.0647 1897.9 13
110.0601 7732.2 56
111.0679 95712.3 695
112.0756 4008.9 29
118.0652 2227.8 16
124.0757 3835.1 27
128.0706 5162.5 37
136.0757 21189.2 153
137.0835 7014.7 50
138.0914 31668.8 229
140.0706 1856.4 13
154.0862 5238.3 38
155.0942 6212.2 45
172.0969 35713.8 259
//
