ACCESSION: MSBNK-NaToxAq-NA003298
RECORD_TITLE: Europine; LC-ESI-ITFT; MS2; CE: 80%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80% (nominal)
AC$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$SPLASH: splash10-0a4r-5900000000-b6617342ea0d1924d681
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.0491 C3H7O+ 1 59.0491 -1.5
  67.0417 C4H5N+ 1 67.0417 0.21
  80.0495 C5H6N+ 1 80.0495 -0.07
  82.0651 C5H8N+ 1 82.0651 -0.05
  86.0603 C4H8NO+ 1 86.06 2.97
  94.0651 C6H8N+ 1 94.0651 0.01
  95.0729 C6H9N+ 1 95.073 -0.08
  96.0808 C6H10N+ 1 96.0808 0.15
  108.0807 C7H10N+ 1 108.0808 -0.25
  110.0599 C6H8NO+ 1 110.06 -0.91
  112.0756 C6H10NO+ 1 112.0757 -0.74
  118.0651 C8H8N+ 1 118.0651 -0.6
  120.0808 C8H10N+ 1 120.0808 -0.06
  138.0913 C8H12NO+ 1 138.0913 0.04
  139.0991 C8H13NO+ 1 139.0992 -0.74
  156.1019 C8H14NO2+ 1 156.1019 0.14
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  59.0491 1583.7 45
  67.0417 1555.6 44
  80.0495 4187.1 120
  82.0651 11033.1 318
  86.0603 1628.8 47
  94.0651 20540.9 593
  95.0729 9816.1 283
  96.0808 6165.9 178
  108.0807 10956.9 316
  110.0599 1746.2 50
  112.0756 2974.9 85
  118.0651 1030.7 29
  120.0808 19697.5 569
  138.0913 24571.4 709
  139.0991 3254.6 94
  156.1019 34580.1 999
//