ACCESSION: MSBNK-NaToxAq-NA003667
RECORD_TITLE: Europine; LC-ESI-ITFT; MS2; CE: 100%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100% (nominal)
AC$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 1.035 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 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$SPLASH: splash10-0ac3-9600000000-931efacd09b2a894805f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.0491 C3H7O+ 1 59.0491 -0.27
  67.0415 C4H5N+ 1 67.0417 -2.36
  67.0541 C5H7+ 1 67.0542 -1.26
  68.0494 C4H6N+ 1 68.0495 -0.87
  79.0542 C6H7+ 1 79.0542 0.23
  80.0495 C5H6N+ 1 80.0495 0.13
  81.0573 C5H7N+ 1 81.0573 0.54
  82.0651 C5H8N+ 1 82.0651 -0.26
  86.0597 C4H8NO+ 1 86.06 -4.3
  91.0543 C7H7+ 1 91.0542 0.63
  94.0651 C6H8N+ 1 94.0651 -0.14
  95.073 C6H9N+ 1 95.073 0.18
  96.0808 C6H10N+ 1 96.0808 0.26
  108.0808 C7H10N+ 1 108.0808 0.03
  112.0756 C6H10NO+ 1 112.0757 -0.41
  120.0808 C8H10N+ 1 120.0808 -0.2
  138.0913 C8H12NO+ 1 138.0913 -0.38
  156.1019 C8H14NO2+ 1 156.1019 -0.13
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  59.0491 1181.7 50
  67.0415 2828.6 121
  67.0541 3326.5 142
  68.0494 1215.3 52
  79.0542 1019.9 43
  80.0495 11644.7 499
  81.0573 2024.9 86
  82.0651 12409.9 532
  86.0597 1543 66
  91.0543 2091.2 89
  94.0651 23269.4 999
  95.073 6627.2 284
  96.0808 4594.7 197
  108.0808 15064.9 646
  112.0756 2883.7 123
  120.0808 20139.4 864
  138.0913 9301.3 399
  156.1019 9985.6 428
//