ACCESSION: MSBNK-NaToxAq-NA002921
RECORD_TITLE: Europine; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [M+H]+
DATE: 2020.02.21
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45% (nominal)
AC$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 1.042 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$SPLASH: splash10-000i-0910000000-dfe246f2c82e174a613b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.049 C3H7O+ 1 59.0491 -1.7
  94.0653 C6H8N+ 1 94.0651 1.51
  96.0808 C6H10N+ 1 96.0808 0.26
  120.0808 C8H10N+ 1 120.0808 0.27
  136.076 C8H10NO+ 1 136.0757 2.1
  138.0913 C8H12NO+ 1 138.0913 -0.36
  139.0991 C8H13NO+ 1 139.0992 -0.47
  156.1019 C8H14NO2+ 1 156.1019 -0.13
  240.123 C12H18NO4+ 1 240.123 -0.31
  254.1387 C13H20NO4+ 1 254.1387 0.04
  272.1491 C13H22NO5+ 1 272.1492 -0.44
  330.1911 C16H28NO6+ 1 330.1911 -0.19
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  59.049 2348.4 11
  94.0653 3074.3 15
  96.0808 6799.2 34
  120.0808 9678.7 48
  136.076 1262.8 6
  138.0913 199456.2 999
  139.0991 9576.5 47
  156.1019 48713.7 243
  240.123 6573.6 32
  254.1387 37626 188
  272.1491 1155.4 5
  330.1911 11102.5 55
//