ACCESSION: MSBNK-NaToxAq-NA003668
RECORD_TITLE: Europine; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 105% (nominal)
AC$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 1.035 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$SPLASH: splash10-059x-9500000000-d2fecf984109ede3dae4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.0492 C3H7O+ 1 59.0491 0.57
  67.0416 C4H5N+ 1 67.0417 -0.08
  67.0544 C5H7+ 1 67.0542 2.49
  68.0495 C4H6N+ 1 68.0495 0.81
  80.0495 C5H6N+ 1 80.0495 0.7
  82.0651 C5H8N+ 1 82.0651 0.11
  86.0602 C4H8NO+ 1 86.06 1.28
  91.0544 C7H7+ 1 91.0542 1.55
  92.0494 C6H6N+ 1 92.0495 -1.03
  94.0651 C6H8N+ 1 94.0651 -0.05
  95.0729 C6H9N+ 1 95.073 -0.94
  96.0806 C6H10N+ 1 96.0808 -1.48
  108.0808 C7H10N+ 1 108.0808 0.1
  110.0601 C6H8NO+ 1 110.06 0.12
  112.0757 C6H10NO+ 1 112.0757 0.27
  120.0808 C8H10N+ 1 120.0808 0.49
  138.0913 C8H12NO+ 1 138.0913 -0.05
  156.1019 C8H14NO2+ 1 156.1019 0.17
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  59.0492 1105.3 55
  67.0416 2694 136
  67.0544 1900.6 96
  68.0495 1458.4 73
  80.0495 9821.6 497
  82.0651 9843.8 498
  86.0602 2452.1 124
  91.0544 1245 63
  92.0494 1245.5 63
  94.0651 19725.6 999
  95.0729 4619.3 233
  96.0806 2685.6 136
  108.0808 8745.4 442
  110.0601 1007.5 51
  112.0757 2077.6 105
  120.0808 12058 610
  138.0913 5773.4 292
  156.1019 5453.3 276
//