ACCESSION: MSBNK-NaToxAq-NA003201
RECORD_TITLE: Intermedine; LC-ESI-ITFT; MS2; CE: 70%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70% (nominal)
AC$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$SPLASH: splash10-0a4l-6900000000-b83eca739b42537af2cb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0415 C4H5N+ 1 67.0417 -2.41
  67.0542 C5H7+ 1 67.0542 -0.86
  80.0495 C5H6N+ 1 80.0495 0.5
  82.0651 C5H8N+ 1 82.0651 -0.33
  86.0598 C4H8NO+ 1 86.06 -2.35
  94.0651 C6H8N+ 1 94.0651 -0.48
  95.0729 C6H9N+ 1 95.073 -0.49
  96.0807 C6H10N+ 1 96.0808 -0.65
  108.0806 C7H10N+ 1 108.0808 -1.31
  110.0961 C7H12N+ 1 110.0964 -3.07
  112.0757 C6H10NO+ 1 112.0757 -0.27
  120.0807 C8H10N+ 1 120.0808 -0.37
  126.0913 C7H12NO+ 1 126.0913 -0.61
  138.0913 C8H12NO+ 1 138.0913 -0.29
  139.0991 C8H13NO+ 1 139.0992 -0.19
  156.1019 C8H14NO2+ 1 156.1019 -0.25
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  67.0415 1171.2 9
  67.0542 2605.6 22
  80.0495 2080.9 17
  82.0651 10114.7 85
  86.0598 2773.4 23
  94.0651 110447.1 933
  95.0729 14594 123
  96.0807 8998.5 76
  108.0806 6695 56
  110.0961 1817.8 15
  112.0757 11004.3 93
  120.0807 22559.4 190
  126.0913 2120.4 17
  138.0913 22927.6 193
  139.0991 16116.4 136
  156.1019 118184.9 999
//