ACCESSION: MSBNK-NaToxAq-NA003116
RECORD_TITLE: Lycopsamine; LC-ESI-ITFT; MS2; CE: 70%; 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 2270

CH$NAME: Lycopsamine
CH$NAME: [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₂₅NO₅
CH$EXACT_MASS: 299.1733
CH$SMILES: C[C@@H]([C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O)O)O
CH$IUPAC: InChI=1S/C15H25NO5/c1-9(2)15(20,10(3)17)14(19)21-8-11-4-6-16-7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12+,13+,15-/m0/s1
CH$LINK: CAS 10285-07-1
CH$LINK: CHEBI 6598
CH$LINK: KEGG C10347
CH$LINK: PUBCHEM CID:107938
CH$LINK: INCHIKEY SFVVQRJOGUKCEG-ZGFBFQLVSA-N
CH$LINK: CHEMSPIDER 97061
CH$LINK: COMPTOX DTXSID60145542

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$MASS_SPECTROMETRY: COLLISION_ENERGY 70% (nominal)
AC$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 1.041 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 143.0015
MS$FOCUSED_ION: PRECURSOR_M/Z 300.1805
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$SPLASH: splash10-0a4l-6900000000-a1543689f9272aa0473a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0417 C4H5N+ 1 67.0417 0.21
  67.0543 C5H7+ 1 67.0542 0.85
  80.0494 C5H6N+ 1 80.0495 -0.36
  82.0652 C5H8N+ 1 82.0651 0.32
  86.0601 C4H8NO+ 1 86.06 1.2
  94.0651 C6H8N+ 1 94.0651 -0.16
  95.0729 C6H9N+ 1 95.073 -0.33
  96.0808 C6H10N+ 1 96.0808 -0.25
  108.0808 C7H10N+ 1 108.0808 0.32
  110.0965 C7H12N+ 1 110.0964 0.81
  112.0757 C6H10NO+ 1 112.0757 0.28
  120.0807 C8H10N+ 1 120.0808 -0.31
  126.0914 C7H12NO+ 1 126.0913 0.6
  138.0913 C8H12NO+ 1 138.0913 -0.18
  139.099 C8H13NO+ 1 139.0992 -0.85
  156.1019 C8H14NO2+ 1 156.1019 0.24
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  67.0417 2678 23
  67.0543 2551.3 22
  80.0494 3265.5 28
  82.0652 10589.1 92
  86.0601 2557.7 22
  94.0651 94473.7 826
  95.0729 13745.6 120
  96.0808 10073.4 88
  108.0808 5718 49
  110.0965 1521.5 13
  112.0757 11970.3 104
  120.0807 15732.2 137
  126.0914 1459.1 12
  138.0913 20891.2 182
  139.099 16342.9 142
  156.1019 114256.5 999
//