ACCESSION: MSBNK-NaToxAq-NA003480
RECORD_TITLE: Lycopsamine; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90% (nominal)
AC$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$SPLASH: splash10-052f-9600000000-4c067ba76abac129db7f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0416 C4H5N+ 1 67.0417 -0.2
  67.0542 C5H7+ 1 67.0542 -0.01
  68.0495 C4H6N+ 1 68.0495 0.37
  78.0339 C5H4N+ 1 78.0338 1.39
  79.0543 C6H7+ 1 79.0542 0.33
  80.0495 C5H6N+ 1 80.0495 0.6
  81.0573 C5H7N+ 1 81.0573 -0.3
  81.0701 C6H9+ 1 81.0699 2.77
  82.0652 C5H8N+ 1 82.0651 0.57
  84.0444 C4H6NO+ 1 84.0444 0.37
  85.0524 C4H7NO+ 1 85.0522 2.75
  86.0601 C4H8NO+ 1 86.06 0.13
  91.0544 C7H7+ 1 91.0542 2.22
  94.0652 C6H8N+ 1 94.0651 0.43
  95.073 C6H9N+ 1 95.073 0.34
  96.0442 C5H6NO+ 1 96.0444 -2.27
  96.0808 C6H10N+ 1 96.0808 -0.13
  108.0808 C7H10N+ 1 108.0808 0.45
  109.0648 C7H9O+ 1 109.0648 -0.12
  110.0601 C6H8NO+ 1 110.06 0.54
  110.0964 C7H12N+ 1 110.0964 -0.58
  112.0757 C6H10NO+ 1 112.0757 0.34
  120.0808 C8H10N+ 1 120.0808 0.24
  126.0914 C7H12NO+ 1 126.0913 0.34
  138.0914 C8H12NO+ 1 138.0913 0.39
  139.0992 C8H13NO+ 1 139.0992 0.27
  156.102 C8H14NO2+ 1 156.1019 0.85
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  67.0416 6641.2 75
  67.0542 8204.3 93
  68.0495 2087.2 23
  78.0339 1531.8 17
  79.0543 1420.4 16
  80.0495 10299.3 116
  81.0573 1997 22
  81.0701 2576.6 29
  82.0652 20935 237
  84.0444 1992.6 22
  85.0524 1662 18
  86.0601 8629.9 97
  91.0544 2236.5 25
  94.0652 88127.9 999
  95.073 23253.2 263
  96.0442 1048.1 11
  96.0808 10309.5 116
  108.0808 14638.1 165
  109.0648 1323.1 14
  110.0601 1634.3 18
  110.0964 2026 22
  112.0757 28363.2 321
  120.0808 10334.7 117
  126.0914 4321.2 48
  138.0914 11339.1 128
  139.0992 5289.8 59
  156.102 65039.9 737
//