ACCESSION: MSBNK-NaToxAq-NA003665
RECORD_TITLE: Europine; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90% (nominal)
AC$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$SPLASH: splash10-0ac3-8900000000-5f168054a80028e67912
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.049 C3H7O+ 1 59.0491 -2.4
  67.0416 C4H5N+ 1 67.0417 -0.43
  67.0541 C5H7+ 1 67.0542 -1.38
  68.0494 C4H6N+ 1 68.0495 -1.09
  80.0495 C5H6N+ 1 80.0495 0.13
  81.0573 C5H7N+ 1 81.0573 -0.02
  81.0699 C6H9+ 1 81.0699 -0.15
  82.0652 C5H8N+ 1 82.0651 0.39
  86.0602 C4H8NO+ 1 86.06 1.73
  91.0541 C7H7+ 1 91.0542 -1.04
  92.0496 C6H6N+ 1 92.0495 1.29
  93.0699 C7H9+ 1 93.0699 0.01
  94.0652 C6H8N+ 1 94.0651 0.35
  95.073 C6H9N+ 1 95.073 0.1
  96.0808 C6H10N+ 1 96.0808 -0.21
  108.0808 C7H10N+ 1 108.0808 0.03
  109.0648 C7H9O+ 1 109.0648 0.09
  110.0599 C6H8NO+ 1 110.06 -1.47
  112.0757 C6H10NO+ 1 112.0757 -0.27
  118.065 C8H8N+ 1 118.0651 -1.46
  120.0808 C8H10N+ 1 120.0808 0.11
  138.0913 C8H12NO+ 1 138.0913 -0.05
  139.099 C8H13NO+ 1 139.0992 -1.26
  156.102 C8H14NO2+ 1 156.1019 0.56
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  59.049 3292.2 65
  67.0416 6087.7 121
  67.0541 3683.8 73
  68.0494 1931.6 38
  80.0495 14855.1 295
  81.0573 2985.7 59
  81.0699 1392.3 27
  82.0652 25108.2 499
  86.0602 3668.6 72
  91.0541 2025.6 40
  92.0496 2757.5 54
  93.0699 2398.5 47
  94.0652 50234.6 999
  95.073 17310.2 344
  96.0808 15514.3 308
  108.0808 31048.3 617
  109.0648 1912.2 38
  110.0599 3058 60
  112.0757 5329 105
  118.065 2172.6 43
  120.0808 38649.5 768
  138.0913 34011.3 676
  139.099 3326.3 66
  156.102 40671.6 808
//