ACCESSION: MSBNK-NaToxAq-NA003295
RECORD_TITLE: Europine; LC-ESI-ITFT; MS2; CE: 65%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 65% (nominal)
AC$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$SPLASH: splash10-052r-2900000000-785ce141cf836a2d321a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.049 C3H7O+ 1 59.0491 -2.54
  67.0416 C4H5N+ 1 67.0417 -1.5
  80.0494 C5H6N+ 1 80.0495 -0.36
  82.0651 C5H8N+ 1 82.0651 -0.24
  86.0599 C4H8NO+ 1 86.06 -1.29
  94.0651 C6H8N+ 1 94.0651 -0.24
  95.0729 C6H9N+ 1 95.073 -0.08
  96.0808 C6H10N+ 1 96.0808 -0.17
  108.0808 C7H10N+ 1 108.0808 -0.11
  110.06 C6H8NO+ 1 110.06 -0.36
  112.0756 C6H10NO+ 1 112.0757 -0.68
  120.0807 C8H10N+ 1 120.0808 -0.31
  136.075 C8H10NO+ 1 136.0757 -4.78
  138.0913 C8H12NO+ 1 138.0913 -0.29
  139.0991 C8H13NO+ 1 139.0992 -0.41
  156.1019 C8H14NO2+ 1 156.1019 -0.25
  240.1233 C12H18NO4+ 1 240.123 1.1
  254.1388 C13H20NO4+ 1 254.1387 0.36
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  59.049 5782.7 37
  67.0416 3060.9 19
  80.0494 3471.1 22
  82.0651 16103.7 104
  86.0599 2086.8 13
  94.0651 36363.5 236
  95.0729 11902.5 77
  96.0808 24239.3 157
  108.0808 12549.8 81
  110.06 5351.6 34
  112.0756 1714.3 11
  120.0807 36787 239
  136.075 1529.2 9
  138.0913 153701.5 999
  139.0991 20012.6 130
  156.1019 135833.5 882
  240.1233 3312.2 21
  254.1388 2700.3 17
//