ACCESSION: MSBNK-NaToxAq-NA003572
RECORD_TITLE: Lycopsamine N-oxide; LC-ESI-ITFT; MS2; CE: 100%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100% (nominal)
AC$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$SPLASH: splash10-0006-9500000000-a7e974fd1ede599a5e10
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0385 C5H5+ 1 65.0386 -0.61
66.0464 C5H6+ 1 66.0464 0.1
67.0416 C4H5N+ 1 67.0417 -0.77
67.0542 C5H7+ 1 67.0542 -0.81
68.0494 C4H6N+ 1 68.0495 -0.64
73.0648 C4H9O+ 1 73.0648 0.69
78.0339 C5H4N+ 1 78.0338 1.19
79.0543 C6H7+ 1 79.0542 0.91
80.0495 C5H6N+ 1 80.0495 0.32
81.0573 C5H7N+ 1 81.0573 -0.11
81.0699 C6H9+ 1 81.0699 0.04
82.0414 C5H6O+ 1 82.0413 1.02
82.0652 C5H8N+ 1 82.0651 1.13
83.0492 C5H7O+ 1 83.0491 0.39
92.0494 C6H6N+ 1 92.0495 -0.36
93.0573 C6H7N+ 1 93.0573 0.36
94.0651 C6H8N+ 1 94.0651 0.03
95.073 C6H9N+ 1 95.073 0.26
96.0444 C5H6NO+ 1 96.0444 0.27
96.0808 C6H10N+ 1 96.0808 -0.05
98.0602 C5H8NO+ 1 98.06 1.22
102.0551 C4H8NO2+ 1 102.055 1.3
106.0651 C7H8N+ 1 106.0651 -0.42
108.0808 C7H10N+ 1 108.0808 0.1
110.0601 C6H8NO+ 1 110.06 0.33
111.0679 C6H9NO+ 1 111.0679 -0.01
112.0759 C6H10NO+ 1 112.0757 1.84
118.0648 C8H8N+ 1 118.0651 -2.75
120.0808 C8H10N+ 1 120.0808 0.18
124.0759 C7H10NO+ 1 124.0757 1.57
128.0706 C6H10NO2+ 1 128.0706 -0.24
136.0757 C8H10NO+ 1 136.0757 -0.16
137.0838 C8H11NO+ 1 137.0835 1.95
138.0913 C8H12NO+ 1 138.0913 -0.05
140.0707 C7H10NO2+ 1 140.0706 0.98
154.0864 C8H12NO2+ 1 154.0863 1.17
155.0941 C8H13NO2+ 1 155.0941 -0.12
172.0969 C8H14NO3+ 1 172.0968 0.65
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
65.0385 1292.7 10
66.0464 1520.5 12
67.0416 3918.2 33
67.0542 7094.9 60
68.0494 7546.5 64
73.0648 1892.3 16
78.0339 1171 9
79.0543 2068.9 17
80.0495 52298.8 444
81.0573 4469.5 37
81.0699 2775.5 23
82.0414 5330.8 45
82.0652 9310.1 79
83.0492 11047.2 93
92.0494 5342.8 45
93.0573 58273.6 495
94.0651 117553.3 999
95.073 1707.2 14
96.0444 4688.4 39
96.0808 2527.5 21
98.0602 3414.7 29
102.0551 5643.5 47
106.0651 9934.6 84
108.0808 9419.4 80
110.0601 9132.1 77
111.0679 81620.8 693
112.0759 3914.9 33
118.0648 1587.7 13
120.0808 1343.9 11
124.0759 3107.2 26
128.0706 3841.8 32
136.0757 15612.5 132
137.0838 3731 31
138.0913 18013.2 153
140.0707 1166.8 9
154.0864 2801.9 23
155.0941 4549.7 38
172.0969 21748.1 184
//
