ACCESSION: MSBNK-NaToxAq-NA003567
RECORD_TITLE: Intermedine; LC-ESI-ITFT; MS2; CE: 100%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100% (nominal)
AC$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 1.038 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$SPLASH: splash10-052f-9400000000-d0409236435e7649667e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0416 C4H5N+ 1 67.0417 -0.43
  67.0542 C5H7+ 1 67.0542 -0.58
  68.0496 C4H6N+ 1 68.0495 1.38
  78.0337 C5H4N+ 1 78.0338 -1.45
  79.0542 C6H7+ 1 79.0542 -0.44
  80.0495 C5H6N+ 1 80.0495 0.6
  81.0572 C5H7N+ 1 81.0573 -0.77
  81.0699 C6H9+ 1 81.0699 0.13
  82.0651 C5H8N+ 1 82.0651 0.02
  84.0446 C4H6NO+ 1 84.0444 2.45
  86.06 C4H8NO+ 1 86.06 -0.58
  91.0542 C7H7+ 1 91.0542 -0.37
  93.0573 C6H7N+ 1 93.0573 -0.46
  94.0651 C6H8N+ 1 94.0651 -0.14
  95.073 C6H9N+ 1 95.073 0.02
  96.0807 C6H10N+ 1 96.0808 -0.53
  108.0807 C7H10N+ 1 108.0808 -0.46
  110.0598 C6H8NO+ 1 110.06 -2.3
  112.0757 C6H10NO+ 1 112.0757 0.27
  120.0807 C8H10N+ 1 120.0808 -0.46
  126.0912 C7H12NO+ 1 126.0913 -1.35
  138.0914 C8H12NO+ 1 138.0913 0.28
  139.0989 C8H13NO+ 1 139.0992 -1.7
  156.1019 C8H14NO2+ 1 156.1019 -0.22
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  67.0416 4359.9 88
  67.0542 5518.1 111
  68.0496 1747.2 35
  78.0337 1184.9 23
  79.0542 1668.3 33
  80.0495 8994.4 182
  81.0572 2447.4 49
  81.0699 1753.7 35
  82.0651 14496.9 293
  84.0446 1382.8 28
  86.06 3865.5 78
  91.0542 1086.8 22
  93.0573 2571.9 52
  94.0651 49331 999
  95.073 10687.4 216
  96.0807 5137.2 104
  108.0807 10976 222
  110.0598 1491.9 30
  112.0757 12750.2 258
  120.0807 4688.4 94
  126.0912 1975.6 40
  138.0914 4618.9 93
  139.0989 1030.4 20
  156.1019 20166.9 408
//