ACCESSION: MSBNK-NaToxAq-NA002823
RECORD_TITLE: Intermedine; LC-ESI-ITFT; MS2; CE: 55%; 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 2293

CH$NAME: Intermedine
CH$NAME: [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₂₅NO₅
CH$EXACT_MASS: 299.1733
CH$SMILES: C[C@H]([C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O)O)O
CH$IUPAC: InChI=1S/C15H25NO5/c1-9(2)15(20,10(3)17)14(19)21-8-11-4-6-16-7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12-,13-,15+/m1/s1
CH$LINK: CAS 1414-01-3
CH$LINK: CHEBI 5941
CH$LINK: KEGG C10330
CH$LINK: PUBCHEM CID:114843
CH$LINK: INCHIKEY SFVVQRJOGUKCEG-OPQSFPLASA-N
CH$LINK: CHEMSPIDER 102803

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$MASS_SPECTROMETRY: COLLISION_ENERGY 55% (nominal)
AC$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 300.1805
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$SPLASH: splash10-052o-6900000000-62926a5273f51187f669
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  82.065 C5H8N+ 1 82.0651 -1.35
  94.0651 C6H8N+ 1 94.0651 -0.6
  95.0731 C6H9N+ 1 95.073 1.48
  96.0807 C6H10N+ 1 96.0808 -1.17
  120.0807 C8H10N+ 1 120.0808 -0.69
  138.0913 C8H12NO+ 1 138.0913 -0.58
  139.0991 C8H13NO+ 1 139.0992 -0.36
  156.1018 C8H14NO2+ 1 156.1019 -0.52
  210.1479 C12H20NO2+ 1 210.1489 -4.69
  300.1805 C15H26NO5+ 1 300.1805 -0.07
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  82.065 4329.7 45
  94.0651 95949.3 999
  95.0731 2658.6 27
  96.0807 2572.8 26
  120.0807 17256.7 179
  138.0913 50728.4 528
  139.0991 15901 165
  156.1018 69287.9 721
  210.1479 1154.9 12
  300.1805 13448.6 140
//