ACCESSION: MSBNK-NaToxAq-NA003199
RECORD_TITLE: Intermedine; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60% (nominal)
AC$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 1.041 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 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$SPLASH: splash10-052o-6900000000-2defe5accfbcfa2ae62e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0416 C4H5N+ 1 67.0417 -1.04
  67.0542 C5H7+ 1 67.0542 -0.86
  82.0652 C5H8N+ 1 82.0651 0.32
  86.0601 C4H8NO+ 1 86.06 0.31
  94.0651 C6H8N+ 1 94.0651 0.01
  95.0729 C6H9N+ 1 95.073 -0.33
  96.0807 C6H10N+ 1 96.0808 -0.41
  108.0808 C7H10N+ 1 108.0808 0.18
  110.0967 C7H12N+ 1 110.0964 2.13
  112.0756 C6H10NO+ 1 112.0757 -1.08
  120.0808 C8H10N+ 1 120.0808 0.26
  138.0913 C8H12NO+ 1 138.0913 0.04
  139.0992 C8H13NO+ 1 139.0992 0.03
  156.1019 C8H14NO2+ 1 156.1019 0.24
  210.1491 C12H20NO2+ 1 210.1489 1.06
  300.1807 C15H26NO5+ 1 300.1805 0.48
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  67.0416 2001.6 10
  67.0542 1841.8 9
  82.0652 11508.2 58
  86.0601 1578.5 8
  94.0651 195890.5 999
  95.0729 10362.7 52
  96.0807 10644.9 54
  108.0808 5447.1 27
  110.0967 1813.5 9
  112.0756 6765.4 34
  120.0808 42031.5 214
  138.0913 73923.5 376
  139.0992 35913.9 183
  156.1019 181152.3 923
  210.1491 2438.3 12
  300.1807 10612.6 54
//