ACCESSION: MSBNK-NaToxAq-NA003568
RECORD_TITLE: Intermedine; LC-ESI-ITFT; MS2; CE: 105%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 105% (nominal)
AC$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$SPLASH: splash10-0006-9300000000-658d9bfc24c49c263fc0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0416 C4H5N+ 1 67.0417 -0.43
  67.0542 C5H7+ 1 67.0542 -0.24
  78.0339 C5H4N+ 1 78.0338 1.39
  80.0495 C5H6N+ 1 80.0495 0.6
  81.0572 C5H7N+ 1 81.0573 -0.77
  81.0703 C6H9+ 1 81.0699 4.65
  82.0651 C5H8N+ 1 82.0651 0.11
  86.06 C4H8NO+ 1 86.06 -0.93
  93.0574 C6H7N+ 1 93.0573 1.51
  94.0651 C6H8N+ 1 94.0651 -0.14
  95.073 C6H9N+ 1 95.073 0.42
  96.0807 C6H10N+ 1 96.0808 -1.09
  108.0808 C7H10N+ 1 108.0808 -0.04
  110.0601 C6H8NO+ 1 110.06 0.26
  112.0757 C6H10NO+ 1 112.0757 0
  118.0652 C8H8N+ 1 118.0651 0.93
  120.0808 C8H10N+ 1 120.0808 0.49
  126.0917 C7H12NO+ 1 126.0913 2.7
  138.0915 C8H12NO+ 1 138.0913 1.5
  156.102 C8H14NO2+ 1 156.1019 0.56
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  67.0416 2969.8 75
  67.0542 5223.6 132
  78.0339 1176.2 29
  80.0495 6699.4 170
  81.0572 1807.6 45
  81.0703 1172.7 29
  82.0651 10813.4 274
  86.06 3424.4 86
  93.0574 1563.8 39
  94.0651 39333.3 999
  95.073 7611.9 193
  96.0807 3600.2 91
  108.0808 7072.3 179
  110.0601 1015.7 25
  112.0757 8253.9 209
  118.0652 1219.5 30
  120.0808 3351.9 85
  126.0917 1553.1 39
  138.0915 2905.9 73
  156.102 10169.2 258
//