ACCESSION: MSBNK-NaToxAq-NA003664
RECORD_TITLE: Europine; LC-ESI-ITFT; MS2; CE: 85%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 85% (nominal)
AC$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$SPLASH: splash10-0a4u-6900000000-dd740614d39431d38265
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.0491 C3H7O+ 1 59.0491 -1.37
  67.0416 C4H5N+ 1 67.0417 -0.65
  67.0541 C5H7+ 1 67.0542 -1.38
  68.0496 C4H6N+ 1 68.0495 1.71
  79.0543 C6H7+ 1 79.0542 1.29
  80.0495 C5H6N+ 1 80.0495 0.6
  81.0573 C5H7N+ 1 81.0573 0.45
  81.0699 C6H9+ 1 81.0699 -0.15
  82.0652 C5H8N+ 1 82.0651 0.95
  86.0601 C4H8NO+ 1 86.06 0.31
  91.0543 C7H7+ 1 91.0542 0.72
  92.0495 C6H6N+ 1 92.0495 0.13
  93.07 C7H9+ 1 93.0699 1.32
  94.0652 C6H8N+ 1 94.0651 0.76
  95.073 C6H9N+ 1 95.073 0.58
  96.0808 C6H10N+ 1 96.0808 0.66
  108.0808 C7H10N+ 1 108.0808 0.52
  109.0651 C7H9O+ 1 109.0648 2.47
  110.0602 C6H8NO+ 1 110.06 1.3
  112.0758 C6H10NO+ 1 112.0757 0.61
  118.065 C8H8N+ 1 118.0651 -1.46
  120.0809 C8H10N+ 1 120.0808 0.62
  138.0914 C8H12NO+ 1 138.0913 0.61
  139.0992 C8H13NO+ 1 139.0992 0.16
  156.102 C8H14NO2+ 1 156.1019 0.85
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  59.0491 5252 62
  67.0416 7501.3 89
  67.0541 4050.6 48
  68.0496 2625.7 31
  79.0543 1451.4 17
  80.0495 18205.9 217
  81.0573 3768.9 45
  81.0699 3319.4 39
  82.0652 38416.6 459
  86.0601 5999.7 71
  91.0543 3808.7 45
  92.0495 2365.9 28
  93.07 3395.6 40
  94.0652 65286.5 780
  95.073 24365.2 291
  96.0808 23500.7 280
  108.0808 42097.2 503
  109.0651 2151.8 25
  110.0602 6881 82
  112.0758 9771.5 116
  118.065 3785.2 45
  120.0809 62620.8 748
  138.0914 65056.2 777
  139.0992 6984.7 83
  156.102 83569.6 999
//