ACCESSION: MSBNK-NaToxAq-NA003481
RECORD_TITLE: Lycopsamine; LC-ESI-ITFT; MS2; CE: 95%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 95% (nominal)
AC$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$SPLASH: splash10-052f-9500000000-04f4482327c5b590f279
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0416 C4H5N+ 1 67.0417 -0.31
  67.0542 C5H7+ 1 67.0542 -0.35
  80.0495 C5H6N+ 1 80.0495 0.7
  81.0573 C5H7N+ 1 81.0573 0.17
  81.07 C6H9+ 1 81.0699 1.73
  82.0652 C5H8N+ 1 82.0651 0.57
  85.0522 C4H7NO+ 1 85.0522 -0.21
  86.0601 C4H8NO+ 1 86.06 0.57
  91.0545 C7H7+ 1 91.0542 3.4
  93.0573 C6H7N+ 1 93.0573 -0.05
  94.0652 C6H8N+ 1 94.0651 0.35
  95.073 C6H9N+ 1 95.073 0.42
  96.0808 C6H10N+ 1 96.0808 0.34
  108.0809 C7H10N+ 1 108.0808 1.3
  109.065 C7H9O+ 1 109.0648 2.33
  110.0599 C6H8NO+ 1 110.06 -1.68
  110.0962 C7H12N+ 1 110.0964 -1.83
  112.0757 C6H10NO+ 1 112.0757 0.27
  120.0807 C8H10N+ 1 120.0808 -0.84
  126.0916 C7H12NO+ 1 126.0913 2.28
  138.0913 C8H12NO+ 1 138.0913 -0.16
  139.099 C8H13NO+ 1 139.0992 -1.37
  156.102 C8H14NO2+ 1 156.1019 0.85
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  67.0416 6800 108
  67.0542 6481.2 103
  80.0495 10309.3 164
  81.0573 1952.9 31
  81.07 1637.1 26
  82.0652 17867.5 285
  85.0522 1163.8 18
  86.0601 6367.2 101
  91.0545 1887.9 30
  93.0573 1468.6 23
  94.0652 62474.1 999
  95.073 18528 296
  96.0808 6835.1 109
  108.0809 12201.4 195
  109.065 1462 23
  110.0599 1371.8 21
  110.0962 1640 26
  112.0757 16774.2 268
  120.0807 6877.8 109
  126.0916 2635.3 42
  138.0913 7404.4 118
  139.099 2508.2 40
  156.102 37105.4 593
//