ACCESSION: MSBNK-NaToxAq-NA003294
RECORD_TITLE: Europine; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60% (nominal)
AC$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$SPLASH: splash10-052r-1900000000-26cb1b8e308c678e07be
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.049 C3H7O+ 1 59.0491 -1.89
  67.0417 C4H5N+ 1 67.0417 1.24
  80.0495 C5H6N+ 1 80.0495 0.03
  82.0652 C5H8N+ 1 82.0651 0.42
  86.0597 C4H8NO+ 1 86.06 -3.68
  94.0651 C6H8N+ 1 94.0651 -0.32
  95.073 C6H9N+ 1 95.073 0.24
  96.0807 C6H10N+ 1 96.0808 -0.33
  108.0807 C7H10N+ 1 108.0808 -0.53
  109.0644 C7H9O+ 1 109.0648 -3.27
  110.06 C6H8NO+ 1 110.06 -0.29
  112.0756 C6H10NO+ 1 112.0757 -0.88
  118.0651 C8H8N+ 1 118.0651 0.12
  120.0808 C8H10N+ 1 120.0808 -0.12
  136.0757 C8H10NO+ 1 136.0757 -0.18
  138.0913 C8H12NO+ 1 138.0913 -0.18
  139.0991 C8H13NO+ 1 139.0992 -0.41
  156.1019 C8H14NO2+ 1 156.1019 -0.05
  240.1231 C12H18NO4+ 1 240.123 0.21
  254.1388 C13H20NO4+ 1 254.1387 0.54
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  59.049 6108.1 22
  67.0417 1557.2 5
  80.0495 2333.3 8
  82.0652 16934 61
  86.0597 1385.4 5
  94.0651 43741.2 158
  95.073 13843.3 50
  96.0807 34169.1 123
  108.0807 9923.1 36
  109.0644 1728.1 6
  110.06 5817.2 21
  112.0756 1256.1 4
  118.0651 1509.9 5
  120.0808 49792.1 180
  136.0757 3296.9 11
  138.0913 275361.5 999
  139.0991 30362.6 110
  156.1019 202823.1 735
  240.1231 7629.6 27
  254.1388 9938.3 36
//