ACCESSION: MSBNK-NaToxAq-NA002872
RECORD_TITLE: Lasiocarpine N-oxide; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+
DATE: 2020.02.21
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 2306
CH$NAME: Lasiocarpine N-oxide
CH$NAME: [(7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R)-2,3-dihydroxy-2-[(1S)-1-methoxyethyl]-3-methylbutanoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C21H33NO8
CH$EXACT_MASS: 427.2206
CH$SMILES: C/C=C(/C)\C(=O)O[C@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@@]([C@H](C)OC)(C(C)(C)O)O)[O-]
CH$IUPAC: InChI=1S/C21H33NO8/c1-7-13(2)18(23)30-16-9-11-22(27)10-8-15(17(16)22)12-29-19(24)21(26,14(3)28-6)20(4,5)25/h7-8,14,16-17,25-26H,9-12H2,1-6H3/b13-7-/t14-,16-,17+,21-,22?/m0/s1
CH$LINK: PUBCHEM
CID:5458800
CH$LINK: INCHIKEY
AABILZKQMVKFHP-LRBDFNDQSA-N
CH$LINK: CHEMSPIDER
4572693
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$MASS_SPECTROMETRY: COLLISION_ENERGY 50% (nominal)
AC$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 8.001 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 428.2278
MS$FOCUSED_ION: PRECURSOR_M/Z 428.2279
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$SPLASH: splash10-0f79-1930000000-342373b88cb7f685998c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0541 C4H7+ 1 55.0542 -2.25
59.049 C3H7O+ 1 59.0491 -2.61
80.0495 C5H6N+ 1 80.0495 0.92
83.0492 C5H7O+ 1 83.0491 0.38
84.0443 C4H6NO+ 1 84.0444 -0.69
93.0573 C6H7N+ 1 93.0573 0.3
94.0651 C6H8N+ 1 94.0651 0.21
97.0645 C6H9O+ 1 97.0648 -2.68
106.0651 C7H8N+ 1 106.0651 0.18
108.0808 C7H10N+ 1 108.0808 0.68
109.0645 C7H9O+ 1 109.0648 -2.63
111.0678 C6H9NO+ 1 111.0679 -0.43
118.065 C8H8N+ 1 118.0651 -0.64
119.073 C8H9N+ 1 119.073 0.39
120.0808 C8H10N+ 1 120.0808 0.14
121.0887 C8H11N+ 1 121.0886 0.52
122.0962 C8H12N+ 1 122.0964 -1.92
124.0757 C7H10NO+ 1 124.0757 0.4
136.0757 C8H10NO+ 1 136.0757 0.31
137.0836 C8H11NO+ 1 137.0835 0.42
138.0914 C8H12NO+ 1 138.0913 0.08
154.0863 C8H12NO2+ 1 154.0863 0.28
155.0945 C8H13NO2+ 1 155.0941 3.03
172.0968 C8H14NO3+ 1 172.0968 0.01
218.1178 C13H16NO2+ 1 218.1176 0.91
220.1333 C13H18NO2+ 1 220.1332 0.34
234.1127 C13H16NO3+ 1 234.1125 1.05
237.1359 C13H19NO3+ 1 237.1359 -0.37
252.1218 C13H18NO4+ 1 252.123 -4.88
254.1387 C13H20NO4+ 1 254.1387 0.22
270.1337 C13H20NO5+ 1 270.1336 0.32
328.1753 C16H26NO6+ 1 328.1755 -0.48
338.1597 C17H24NO6+ 1 338.1598 -0.38
346.1872 C16H28NO7+ 1 346.186 3.53
352.1756 C18H26NO6+ 1 352.1755 0.29
410.2174 C21H32NO7+ 1 410.2173 0.18
428.2274 C21H34NO8+ 1 428.2279 -1.08
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
55.0541 4079.6 43
59.049 2364.7 25
80.0495 2619.4 28
83.0492 6625.4 71
84.0443 1262.9 13
93.0573 15586.6 167
94.0651 19503.5 209
97.0645 1419.9 15
106.0651 16176.5 173
108.0808 6055.3 64
109.0645 1172.4 12
111.0678 10581.6 113
118.065 4838.1 51
119.073 53046.5 568
120.0808 41525.4 445
121.0887 12124.8 130
122.0962 2446 26
124.0757 1518.8 16
136.0757 47496.2 509
137.0836 61853.2 663
138.0914 61795.2 662
154.0863 10043.3 107
155.0945 2352.6 25
172.0968 7867.3 84
218.1178 2982.6 31
220.1333 5571.9 59
234.1127 2043 21
237.1359 8042.9 86
252.1218 1486.2 15
254.1387 93149.5 999
270.1337 1609.7 17
328.1753 2537 27
338.1597 6912.3 74
346.1872 1119.7 12
352.1756 10653.7 114
410.2174 5823.6 62
428.2274 2778 29
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