ACCESSION: MSBNK-NaToxAq-NA002873
RECORD_TITLE: Lasiocarpine N-oxide; LC-ESI-ITFT; MS2; CE: 55%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 55% (nominal)
AC$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$SPLASH: splash10-000i-1910000000-26ec20455f0ab58b526b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.054 C4H7+ 1 55.0542 -4.4
80.0497 C5H6N+ 1 80.0495 3.02
83.0492 C5H7O+ 1 83.0491 0.29
93.0573 C6H7N+ 1 93.0573 -0.19
94.0651 C6H8N+ 1 94.0651 -0.12
106.0651 C7H8N+ 1 106.0651 -0.33
108.0807 C7H10N+ 1 108.0808 -0.31
111.0679 C6H9NO+ 1 111.0679 -0.02
118.0652 C8H8N+ 1 118.0651 0.65
119.073 C8H9N+ 1 119.073 0.07
120.0808 C8H10N+ 1 120.0808 -0.18
121.0887 C8H11N+ 1 121.0886 1.02
136.0757 C8H10NO+ 1 136.0757 0.2
137.0835 C8H11NO+ 1 137.0835 -0.03
138.0913 C8H12NO+ 1 138.0913 -0.03
154.0862 C8H12NO2+ 1 154.0863 -0.51
155.0937 C8H13NO2+ 1 155.0941 -2.38
172.097 C8H14NO3+ 1 172.0968 1.07
220.1334 C13H18NO2+ 1 220.1332 0.97
254.1387 C13H20NO4+ 1 254.1387 -0.08
270.1325 C13H20NO5+ 1 270.1336 -3.97
338.1605 C17H24NO6+ 1 338.1598 2.14
352.1757 C18H26NO6+ 1 352.1755 0.64
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
55.054 2659.1 67
80.0497 1810.1 45
83.0492 4827.5 122
93.0573 10695.3 270
94.0651 16435.5 416
106.0651 13801.3 349
108.0807 4445.3 112
111.0679 11022.6 279
118.0652 2777.2 70
119.073 34447.8 872
120.0808 27061.7 685
121.0887 6177.6 156
136.0757 27093 686
137.0835 36675.5 928
138.0913 34236.5 866
154.0862 4948.2 125
155.0937 1280.1 32
172.097 6284.4 159
220.1334 3098.1 78
254.1387 39454.1 999
270.1325 1240.4 31
338.1605 1478.6 37
352.1757 1404.2 35
//
