ACCESSION: MSBNK-NaToxAq-NA002478
RECORD_TITLE: Lasiocarpine N-oxide; LC-ESI-ITFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30% (nominal)
AC$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 7.985 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 428.2275
MS$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$SPLASH: splash10-004i-0112900000-5001b93754625c749cf4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  119.0729 C8H9N+ 1 119.073 -0.44
  136.0756 C8H10NO+ 1 136.0757 -0.63
  138.0913 C8H12NO+ 1 138.0913 -0.39
  237.1354 C13H19NO3+ 1 237.1359 -2.1
  254.1387 C13H20NO4+ 1 254.1387 -0.12
  338.1598 C17H24NO6+ 1 338.1598 -0.07
  352.1752 C18H26NO6+ 1 352.1755 -0.62
  370.1861 C18H28NO7+ 1 370.186 0.28
  410.2175 C21H32NO7+ 1 410.2173 0.31
  428.2279 C21H34NO8+ 1 428.2279 0.03
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  119.0729 7589.2 48
  136.0756 13376.4 85
  138.0913 10437.6 66
  237.1354 5848.1 37
  254.1387 25112.2 160
  338.1598 13859.1 88
  352.1752 26000.9 166
  370.1861 3400.5 21
  410.2175 22563 144
  428.2279 155998.8 999
//