ACCESSION: MSBNK-NaToxAq-NA003200
RECORD_TITLE: Intermedine; LC-ESI-ITFT; MS2; CE: 65%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 65% (nominal)
AC$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$SPLASH: splash10-052f-6900000000-a02edc5a06fa378cbd4e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0417 C4H5N+ 1 67.0417 1.12
  67.0541 C5H7+ 1 67.0542 -1.2
  80.0495 C5H6N+ 1 80.0495 0.6
  82.0652 C5H8N+ 1 82.0651 0.51
  86.0601 C4H8NO+ 1 86.06 0.93
  94.0652 C6H8N+ 1 94.0651 0.33
  95.073 C6H9N+ 1 95.073 0.56
  96.0808 C6H10N+ 1 96.0808 0.62
  108.0808 C7H10N+ 1 108.0808 -0.11
  110.0965 C7H12N+ 1 110.0964 0.67
  112.0757 C6H10NO+ 1 112.0757 0.35
  120.0808 C8H10N+ 1 120.0808 0.14
  126.0915 C7H12NO+ 1 126.0913 1.2
  138.0914 C8H12NO+ 1 138.0913 0.48
  139.0992 C8H13NO+ 1 139.0992 0.14
  156.102 C8H14NO2+ 1 156.1019 0.53
  210.1487 C12H20NO2+ 1 210.1489 -0.68
  300.1804 C15H26NO5+ 1 300.1805 -0.44
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  67.0417 1873.9 11
  67.0541 1829.4 11
  80.0495 1368.1 8
  82.0652 10058.4 63
  86.0601 2382.3 15
  94.0652 158121.1 999
  95.073 14755.6 93
  96.0808 9933.2 62
  108.0808 5193.4 32
  110.0965 2410.1 15
  112.0757 10112.7 63
  120.0808 33530.2 211
  126.0915 1872.7 11
  138.0914 37734.8 238
  139.0992 23764.9 150
  156.102 148989.5 941
  210.1487 1898.4 11
  300.1804 2902.8 18
//