ACCESSION: MSBNK-NaToxAq-NA003296
RECORD_TITLE: Europine; LC-ESI-ITFT; MS2; CE: 70%; 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 2321

CH$NAME: Europine
CH$NAME: [(7S,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2,3-dihydroxy-2-[(1S)-1-methoxyethyl]-3-methylbutanoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₆H₂₇NO₆
CH$EXACT_MASS: 329.1838
CH$SMILES: C[C@@H]([C@](C(=O)OCC1=CCN2[C@H]1[C@H](CC2)O)(C(C)(C)O)O)OC
CH$IUPAC: InChI=1S/C16H27NO6/c1-10(22-4)16(21,15(2,3)20)14(19)23-9-11-5-7-17-8-6-12(18)13(11)17/h5,10,12-13,18,20-21H,6-9H2,1-4H3/t10-,12-,13+,16-/m0/s1
CH$LINK: CAS 570-19-4
CH$LINK: CHEBI 4943
CH$LINK: KEGG C10301
CH$LINK: PUBCHEM CID:5462451
CH$LINK: INCHIKEY ZNEMYFCJOCCUJN-VFFTVRQLSA-N
CH$LINK: CHEMSPIDER 4575419

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$MASS_SPECTROMETRY: COLLISION_ENERGY 70% (nominal)
AC$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 1.033 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 143.0014
MS$FOCUSED_ION: PRECURSOR_M/Z 330.1911
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$SPLASH: splash10-0a4r-3900000000-f022414d8296eae35d6f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.049 C3H7O+ 1 59.0491 -2.92
  67.0415 C4H5N+ 1 67.0417 -2.29
  80.0494 C5H6N+ 1 80.0495 -0.36
  82.0651 C5H8N+ 1 82.0651 -0.42
  86.0599 C4H8NO+ 1 86.06 -1.99
  94.0651 C6H8N+ 1 94.0651 -0.56
  95.0729 C6H9N+ 1 95.073 -0.41
  96.0807 C6H10N+ 1 96.0808 -0.88
  108.0807 C7H10N+ 1 108.0808 -0.88
  109.065 C7H9O+ 1 109.0648 1.49
  110.0599 C6H8NO+ 1 110.06 -0.84
  112.0757 C6H10NO+ 1 112.0757 0.41
  120.0807 C8H10N+ 1 120.0808 -0.5
  138.0913 C8H12NO+ 1 138.0913 -0.63
  139.0991 C8H13NO+ 1 139.0992 -0.41
  156.1018 C8H14NO2+ 1 156.1019 -0.54
  240.1226 C12H18NO4+ 1 240.123 -1.63
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  59.049 3383.2 39
  67.0415 2259.9 26
  80.0494 3360.2 39
  82.0651 13884.6 162
  86.0599 1185.7 13
  94.0651 28795.1 336
  95.0729 11514 134
  96.0807 16387.3 191
  108.0807 11092.6 129
  109.065 1046.6 12
  110.0599 4085.3 47
  112.0757 2790 32
  120.0807 30470 355
  138.0913 80501.8 939
  139.0991 12299.3 143
  156.1018 85602.7 999
  240.1226 2453.6 28
//