ACCESSION: MSBNK-NaToxAq-NA003482
RECORD_TITLE: Lycopsamine; LC-ESI-ITFT; MS2; CE: 100%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100% (nominal)
AC$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$SPLASH: splash10-052f-9400000000-9a071f6d72ad9add3153
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0416 C4H5N+ 1 67.0417 -0.31
  67.0541 C5H7+ 1 67.0542 -1.49
  79.0542 C6H7+ 1 79.0542 -0.64
  80.0495 C5H6N+ 1 80.0495 0.41
  81.0575 C5H7N+ 1 81.0573 2.61
  81.0697 C6H9+ 1 81.0699 -2.41
  82.0651 C5H8N+ 1 82.0651 -0.08
  85.0524 C4H7NO+ 1 85.0522 2.48
  86.06 C4H8NO+ 1 86.06 -0.58
  91.0543 C7H7+ 1 91.0542 0.47
  93.0574 C6H7N+ 1 93.0573 1.18
  94.0651 C6H8N+ 1 94.0651 0.19
  95.0729 C6H9N+ 1 95.073 -0.06
  96.0807 C6H10N+ 1 96.0808 -0.77
  108.0808 C7H10N+ 1 108.0808 0.45
  110.0964 C7H12N+ 1 110.0964 -0.3
  112.0757 C6H10NO+ 1 112.0757 0.27
  120.0808 C8H10N+ 1 120.0808 -0.14
  126.0914 C7H12NO+ 1 126.0913 0.34
  138.0913 C8H12NO+ 1 138.0913 -0.49
  156.1019 C8H14NO2+ 1 156.1019 0.17
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  67.0416 4639.6 98
  67.0541 5847.3 124
  79.0542 1509.9 32
  80.0495 7928.6 168
  81.0575 1881.9 39
  81.0697 1341 28
  82.0651 12860.9 273
  85.0524 1554.4 33
  86.06 4460.7 94
  91.0543 1582 33
  93.0574 1323.2 28
  94.0651 47001 999
  95.0729 12198.2 259
  96.0807 4238.2 90
  108.0808 9333 198
  110.0964 2123.7 45
  112.0757 13503.2 287
  120.0808 3960.6 84
  126.0914 1891.5 40
  138.0913 5020.2 106
  156.1019 17401.6 369
//