ACCESSION: MSBNK-NaToxAq-NA003118
RECORD_TITLE: Lycopsamine; LC-ESI-ITFT; MS2; CE: 80%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80% (nominal)
AC$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$SPLASH: splash10-0a4l-8900000000-2ec5d7dd1cf58f00f0b2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0415 C4H5N+ 1 67.0417 -1.84
  67.0542 C5H7+ 1 67.0542 0.17
  80.0494 C5H6N+ 1 80.0495 -0.45
  82.0652 C5H8N+ 1 82.0651 1.16
  86.06 C4H8NO+ 1 86.06 -0.22
  94.0651 C6H8N+ 1 94.0651 0.01
  95.073 C6H9N+ 1 95.073 0
  96.0808 C6H10N+ 1 96.0808 -0.25
  108.0807 C7H10N+ 1 108.0808 -0.25
  110.0965 C7H12N+ 1 110.0964 0.67
  112.0757 C6H10NO+ 1 112.0757 -0.34
  120.0809 C8H10N+ 1 120.0808 1.09
  138.0913 C8H12NO+ 1 138.0913 0.04
  139.0991 C8H13NO+ 1 139.0992 -0.63
  156.102 C8H14NO2+ 1 156.1019 0.34
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  67.0415 2725.3 51
  67.0542 3028.5 57
  80.0494 2487.5 47
  82.0652 9086.8 172
  86.06 3476.7 65
  94.0651 50327.1 953
  95.073 13428.7 254
  96.0808 6490.7 122
  108.0807 6533.3 123
  110.0965 2105 39
  112.0757 13091.6 247
  120.0809 8250.6 156
  138.0913 10383.7 196
  139.0991 5759.9 109
  156.102 52738.4 999
//