ACCESSION: MSBNK-NaToxAq-NA003479
RECORD_TITLE: Lycopsamine; LC-ESI-ITFT; MS2; CE: 85%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 85% (nominal)
AC$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 1.030 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$SPLASH: splash10-0a4l-9700000000-628cb1774790584d2f5c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0416 C4H5N+ 1 67.0417 -0.2
  67.0542 C5H7+ 1 67.0542 -0.24
  68.0495 C4H6N+ 1 68.0495 0.48
  78.0338 C5H4N+ 1 78.0338 -0.47
  79.0545 C6H7+ 1 79.0542 3.71
  80.0495 C5H6N+ 1 80.0495 0.89
  81.0576 C5H7N+ 1 81.0573 3.74
  81.0699 C6H9+ 1 81.0699 0.41
  82.0652 C5H8N+ 1 82.0651 0.85
  84.0442 C4H6NO+ 1 84.0444 -2.63
  85.052 C4H7NO+ 1 85.0522 -2.91
  86.0601 C4H8NO+ 1 86.06 0.66
  91.0542 C7H7+ 1 91.0542 -0.37
  93.0573 C6H7N+ 1 93.0573 0.53
  94.0652 C6H8N+ 1 94.0651 0.51
  95.073 C6H9N+ 1 95.073 0.42
  96.0445 C5H6NO+ 1 96.0444 1.23
  96.0808 C6H10N+ 1 96.0808 0.5
  108.0809 C7H10N+ 1 108.0808 0.74
  110.0964 C7H12N+ 1 110.0964 -0.02
  112.0757 C6H10NO+ 1 112.0757 0.48
  120.0809 C8H10N+ 1 120.0808 0.88
  126.0915 C7H12NO+ 1 126.0913 1.19
  138.0914 C8H12NO+ 1 138.0913 0.5
  139.0992 C8H13NO+ 1 139.0992 0.38
  156.102 C8H14NO2+ 1 156.1019 0.75
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  67.0416 5404.2 46
  67.0542 7910.3 68
  68.0495 2211.6 19
  78.0338 1601.5 13
  79.0545 2449.2 21
  80.0495 10928.2 94
  81.0576 2189.4 18
  81.0699 3537.1 30
  82.0652 24357.8 210
  84.0442 1794.8 15
  85.052 1341.2 11
  86.0601 8893.1 76
  91.0542 2559.1 22
  93.0573 1401.2 12
  94.0652 115542.3 999
  95.073 34137.8 295
  96.0445 1336.8 11
  96.0808 14923.2 129
  108.0809 20891.1 180
  110.0964 3499.4 30
  112.0757 31314.6 270
  120.0809 16027.7 138
  126.0915 5237.7 45
  138.0914 17880.3 154
  139.0992 9863.8 85
  156.102 99508.3 860
//