ACCESSION: MSBNK-NaToxAq-NA003203
RECORD_TITLE: Intermedine; LC-ESI-ITFT; MS2; CE: 80%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80% (nominal)
AC$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$SPLASH: splash10-0a4l-8900000000-2eef9f19eca7cc61b1a2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0417 C4H5N+ 1 67.0417 0.32
  67.0542 C5H7+ 1 67.0542 -0.97
  80.0494 C5H6N+ 1 80.0495 -1.31
  82.0651 C5H8N+ 1 82.0651 0.14
  86.06 C4H8NO+ 1 86.06 -0.93
  94.0651 C6H8N+ 1 94.0651 -0.4
  95.0729 C6H9N+ 1 95.073 -0.49
  96.0807 C6H10N+ 1 96.0808 -0.88
  108.0807 C7H10N+ 1 108.0808 -0.32
  112.0756 C6H10NO+ 1 112.0757 -0.88
  120.0808 C8H10N+ 1 120.0808 0.07
  126.0913 C7H12NO+ 1 126.0913 0.05
  138.0913 C8H12NO+ 1 138.0913 -0.29
  139.099 C8H13NO+ 1 139.0992 -1.51
  156.1019 C8H14NO2+ 1 156.1019 -0.15
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  67.0417 2921.8 48
  67.0542 2810.4 46
  80.0494 2276 37
  82.0651 8716.3 143
  86.06 2861.5 47
  94.0651 60550.6 999
  95.0729 10759.5 177
  96.0807 6441 106
  108.0807 6910.1 114
  112.0756 13293.1 219
  120.0808 9868.7 162
  126.0913 2413.7 39
  138.0913 10402.3 171
  139.099 7000.3 115
  156.1019 56312.1 929
//