ACCESSION: MSBNK-NaToxAq-NA003564
RECORD_TITLE: Intermedine; LC-ESI-ITFT; MS2; CE: 85%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 85% (nominal)
AC$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$SPLASH: splash10-052f-9700000000-f8dcd6e43d7bc85851b9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0416 C4H5N+ 1 67.0417 -0.31
  67.0542 C5H7+ 1 67.0542 -1.04
  79.0544 C6H7+ 1 79.0542 1.97
  80.0495 C5H6N+ 1 80.0495 0.6
  81.0574 C5H7N+ 1 81.0573 1.39
  81.0699 C6H9+ 1 81.0699 0.32
  82.0651 C5H8N+ 1 82.0651 0.29
  86.06 C4H8NO+ 1 86.06 -0.23
  91.0541 C7H7+ 1 91.0542 -1.8
  93.0574 C6H7N+ 1 93.0573 1.35
  93.0701 C7H9+ 1 93.0699 1.89
  94.0651 C6H8N+ 1 94.0651 -0.22
  95.0729 C6H9N+ 1 95.073 -0.38
  96.0807 C6H10N+ 1 96.0808 -0.69
  108.0808 C7H10N+ 1 108.0808 0.03
  110.0966 C7H12N+ 1 110.0964 1.29
  112.0757 C6H10NO+ 1 112.0757 -0.27
  118.0651 C8H8N+ 1 118.0651 -0.36
  120.0807 C8H10N+ 1 120.0808 -0.78
  126.0913 C7H12NO+ 1 126.0913 -0.14
  138.0913 C8H12NO+ 1 138.0913 -0.05
  139.0992 C8H13NO+ 1 139.0992 0.38
  156.1019 C8H14NO2+ 1 156.1019 -0.03
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  67.0416 7077.7 58
  67.0542 9051 74
  79.0544 2156.4 17
  80.0495 9691.8 80
  81.0574 3405.7 28
  81.0699 1905.6 15
  82.0651 21237.8 175
  86.06 9564.7 79
  91.0541 2605 21
  93.0574 1466 12
  93.0701 1221.3 10
  94.0651 120879.5 999
  95.0729 27602.7 228
  96.0807 15361 126
  108.0808 16088.6 132
  110.0966 3020 24
  112.0757 30753.2 254
  118.0651 1779.2 14
  120.0807 18140.4 149
  126.0913 6671.3 55
  138.0913 17367.3 143
  139.0992 10238.8 84
  156.1019 95698.1 790
//