ACCESSION: MSBNK-NaToxAq-NA003573
RECORD_TITLE: Lycopsamine N-oxide; LC-ESI-ITFT; MS2; CE: 105%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 105% (nominal)
AC$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$SPLASH: splash10-0006-9400000000-82f35b9ecfd9c32fae73
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0385 C5H5+ 1 65.0386 -1.32
66.0463 C5H6+ 1 66.0464 -1.17
67.0415 C4H5N+ 1 67.0417 -1.56
67.0542 C5H7+ 1 67.0542 -0.24
68.0495 C4H6N+ 1 68.0495 -0.31
78.0337 C5H4N+ 1 78.0338 -1.94
79.0543 C6H7+ 1 79.0542 0.71
80.0495 C5H6N+ 1 80.0495 -0.07
81.0573 C5H7N+ 1 81.0573 0.54
81.0699 C6H9+ 1 81.0699 0.04
82.0413 C5H6O+ 1 82.0413 0.09
82.0651 C5H8N+ 1 82.0651 0.2
83.0492 C5H7O+ 1 83.0491 0.85
84.0447 C4H6NO+ 1 84.0444 3.82
92.0494 C6H6N+ 1 92.0495 -0.28
93.0573 C6H7N+ 1 93.0573 0.2
94.0651 C6H8N+ 1 94.0651 -0.22
95.0729 C6H9N+ 1 95.073 -0.86
96.0442 C5H6NO+ 1 96.0444 -1.55
96.081 C6H10N+ 1 96.0808 1.85
98.0598 C5H8NO+ 1 98.06 -2.28
102.0549 C4H8NO2+ 1 102.055 -0.12
106.0651 C7H8N+ 1 106.0651 -0.49
108.0808 C7H10N+ 1 108.0808 -0.11
109.0652 C7H9O+ 1 109.0648 3.52
110.0601 C6H8NO+ 1 110.06 0.61
111.0678 C6H9NO+ 1 111.0679 -0.21
112.076 C6H10NO+ 1 112.0757 2.52
118.065 C8H8N+ 1 118.0651 -1.39
124.0757 C7H10NO+ 1 124.0757 0.03
128.0705 C6H10NO2+ 1 128.0706 -0.72
136.0756 C8H10NO+ 1 136.0757 -0.95
137.0833 C8H11NO+ 1 137.0835 -1.83
138.0913 C8H12NO+ 1 138.0913 -0.27
154.0865 C8H12NO2+ 1 154.0863 1.57
155.094 C8H13NO2+ 1 155.0941 -0.32
172.0968 C8H14NO3+ 1 172.0968 0.12
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
65.0385 1277.7 13
66.0463 3188.1 32
67.0415 5015.8 51
67.0542 6267.6 64
68.0495 8319 85
78.0337 1176.6 12
79.0543 2211.1 22
80.0495 53500.6 550
81.0573 4238.1 43
81.0699 1344.9 13
82.0413 3904.2 40
82.0651 9543.9 98
83.0492 7719 79
84.0447 1023.4 10
92.0494 6530.8 67
93.0573 48954.1 503
94.0651 97072.1 999
95.0729 1334.5 13
96.0442 3511.7 36
96.081 1998.5 20
98.0598 1910.2 19
102.0549 5304.5 54
106.0651 7119.8 73
108.0808 8168.8 84
109.0652 1085.9 11
110.0601 7077.4 72
111.0678 60163.5 619
112.076 1522.9 15
118.065 1342.5 13
124.0757 3530.6 36
128.0705 2344.8 24
136.0756 11153.1 114
137.0833 3600.2 37
138.0913 12124.6 124
154.0865 2201.2 22
155.094 2641.7 27
172.0968 12646.1 130
//
