ACCESSION: MSBNK-NaToxAq-NA003666
RECORD_TITLE: Europine; LC-ESI-ITFT; MS2; CE: 95%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 95% (nominal)
AC$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$SPLASH: splash10-0acd-9700000000-038a92faa670e262aada
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.0491 C3H7O+ 1 59.0491 -1.31
  67.0416 C4H5N+ 1 67.0417 -0.2
  67.0542 C5H7+ 1 67.0542 -0.47
  68.0495 C4H6N+ 1 68.0495 0.14
  80.0496 C5H6N+ 1 80.0495 0.98
  81.0574 C5H7N+ 1 81.0573 0.73
  81.07 C6H9+ 1 81.0699 2.01
  82.0652 C5H8N+ 1 82.0651 0.67
  86.0599 C4H8NO+ 1 86.06 -1.64
  91.0541 C7H7+ 1 91.0542 -1.29
  92.0494 C6H6N+ 1 92.0495 -0.7
  93.07 C7H9+ 1 93.0699 1.48
  94.0652 C6H8N+ 1 94.0651 0.27
  95.073 C6H9N+ 1 95.073 0.74
  96.0808 C6H10N+ 1 96.0808 -0.05
  108.0808 C7H10N+ 1 108.0808 0.59
  110.0601 C6H8NO+ 1 110.06 0.54
  112.0757 C6H10NO+ 1 112.0757 -0.13
  118.0649 C8H8N+ 1 118.0651 -1.72
  120.0808 C8H10N+ 1 120.0808 0.49
  138.0914 C8H12NO+ 1 138.0913 0.61
  139.0993 C8H13NO+ 1 139.0992 1.15
  156.102 C8H14NO2+ 1 156.1019 0.36
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  59.0491 1733.7 50
  67.0416 4076.7 119
  67.0542 2352.4 68
  68.0495 2093.4 61
  80.0496 10788.1 316
  81.0574 3464.9 101
  81.07 1595.6 46
  82.0652 19667.8 576
  86.0599 1729.5 50
  91.0541 3259.7 95
  92.0494 1285.5 37
  93.07 1919.7 56
  94.0652 34070.6 999
  95.073 12516 366
  96.0808 7576 222
  108.0808 19887.8 583
  110.0601 2229.6 65
  112.0757 4810.1 141
  118.0649 2317.2 67
  120.0808 23633 692
  138.0914 20973.5 614
  139.0993 2100.3 61
  156.102 19724.8 578
//