ACCESSION: MSBNK-NaToxAq-NA003483
RECORD_TITLE: Lycopsamine; LC-ESI-ITFT; MS2; CE: 105%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 105% (nominal)
AC$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$SPLASH: splash10-052f-9300000000-63f40214273ed8ccf55d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0416 C4H5N+ 1 67.0417 -0.77
  67.0542 C5H7+ 1 67.0542 -0.13
  80.0495 C5H6N+ 1 80.0495 0.22
  81.0573 C5H7N+ 1 81.0573 -0.49
  82.0652 C5H8N+ 1 82.0651 0.48
  85.0522 C4H7NO+ 1 85.0522 -0.48
  86.06 C4H8NO+ 1 86.06 -0.49
  91.0543 C7H7+ 1 91.0542 0.63
  93.0575 C6H7N+ 1 93.0573 1.68
  94.0651 C6H8N+ 1 94.0651 0.19
  95.0729 C6H9N+ 1 95.073 -0.46
  96.0807 C6H10N+ 1 96.0808 -0.45
  108.0808 C7H10N+ 1 108.0808 0.17
  112.0757 C6H10NO+ 1 112.0757 -0.27
  120.0806 C8H10N+ 1 120.0808 -1.41
  126.0912 C7H12NO+ 1 126.0913 -1.35
  138.0915 C8H12NO+ 1 138.0913 1.05
  139.0985 C8H13NO+ 1 139.0992 -4.66
  156.102 C8H14NO2+ 1 156.1019 0.66
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  67.0416 3863.2 116
  67.0542 5434.7 163
  80.0495 6399.7 192
  81.0573 2640.8 79
  82.0652 10047.7 301
  85.0522 1287.6 38
  86.06 3773.2 113
  91.0543 1246.5 37
  93.0575 1766.9 53
  94.0651 33263.5 999
  95.0729 7245.7 217
  96.0807 3937.7 118
  108.0808 6972.8 209
  112.0757 10040.6 301
  120.0806 2164 64
  126.0912 1466.3 44
  138.0915 2338.4 70
  139.0985 1156.7 34
  156.102 11141.3 334
//