ACCESSION: MSBNK-NaToxAq-NA003202
RECORD_TITLE: Intermedine; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75% (nominal)
AC$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$SPLASH: splash10-052f-7900000000-4da83e4b7c59fc1057d4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0415 C4H5N+ 1 67.0417 -2.07
  67.0542 C5H7+ 1 67.0542 -0.51
  80.0494 C5H6N+ 1 80.0495 -0.45
  82.0651 C5H8N+ 1 82.0651 -0.05
  86.0601 C4H8NO+ 1 86.06 0.22
  94.0651 C6H8N+ 1 94.0651 -0.32
  95.0729 C6H9N+ 1 95.073 -0.24
  96.0808 C6H10N+ 1 96.0808 0.31
  108.0806 C7H10N+ 1 108.0808 -1.31
  110.0961 C7H12N+ 1 110.0964 -2.52
  112.0756 C6H10NO+ 1 112.0757 -0.54
  120.0807 C8H10N+ 1 120.0808 -0.37
  126.091 C7H12NO+ 1 126.0913 -2.55
  138.0913 C8H12NO+ 1 138.0913 -0.18
  139.0991 C8H13NO+ 1 139.0992 -0.52
  156.1019 C8H14NO2+ 1 156.1019 -0.25
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  67.0415 2515.5 29
  67.0542 3507.8 41
  80.0494 3123.8 37
  82.0651 8321.3 99
  86.0601 3475.8 41
  94.0651 83957 999
  95.0729 14864.2 176
  96.0808 7980.8 94
  108.0806 7170.7 85
  110.0961 1365.1 16
  112.0756 11487.4 136
  120.0807 14592.6 173
  126.091 2955 35
  138.0913 14603.6 173
  139.0991 10957.5 130
  156.1019 83501.5 993
//