ACCESSION: MSBNK-NaToxAq-NA003565
RECORD_TITLE: Intermedine; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90% (nominal)
AC$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$SPLASH: splash10-052f-9600000000-da59292c977b9f4326a2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0416 C4H5N+ 1 67.0417 -0.43
  67.0542 C5H7+ 1 67.0542 -0.01
  68.0494 C4H6N+ 1 68.0495 -1.43
  78.0339 C5H4N+ 1 78.0338 1
  80.0495 C5H6N+ 1 80.0495 -0.07
  81.0571 C5H7N+ 1 81.0573 -2.47
  81.0699 C6H9+ 1 81.0699 0.51
  82.0651 C5H8N+ 1 82.0651 -0.17
  84.0444 C4H6NO+ 1 84.0444 0.09
  86.0601 C4H8NO+ 1 86.06 0.84
  92.0495 C6H6N+ 1 92.0495 0.38
  93.0573 C6H7N+ 1 93.0573 -0.54
  93.0699 C7H9+ 1 93.0699 0.25
  94.0651 C6H8N+ 1 94.0651 -0.14
  95.0729 C6H9N+ 1 95.073 -0.06
  96.0807 C6H10N+ 1 96.0808 -0.29
  108.0808 C7H10N+ 1 108.0808 0.1
  110.0964 C7H12N+ 1 110.0964 -0.65
  112.0756 C6H10NO+ 1 112.0757 -0.41
  118.0651 C8H8N+ 1 118.0651 -0.1
  120.0808 C8H10N+ 1 120.0808 -0.14
  126.0914 C7H12NO+ 1 126.0913 0.28
  138.0913 C8H12NO+ 1 138.0913 -0.38
  139.0991 C8H13NO+ 1 139.0992 -0.71
  156.1019 C8H14NO2+ 1 156.1019 0.17
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  67.0416 4970.8 58
  67.0542 6713.6 79
  68.0494 1785.8 21
  78.0339 1240.1 14
  80.0495 8448.8 99
  81.0571 1807.5 21
  81.0699 3024 35
  82.0651 18859.3 222
  84.0444 1701.6 20
  86.0601 6620.4 78
  92.0495 1173.4 13
  93.0573 2557.1 30
  93.0699 1210.8 14
  94.0651 84577.5 999
  95.0729 19900.6 235
  96.0807 10290.3 121
  108.0808 14416.6 170
  110.0964 3019.7 35
  112.0756 25425.2 300
  118.0651 1032.9 12
  120.0808 9387.1 110
  126.0914 4344 51
  138.0913 11363.9 134
  139.0991 4618.4 54
  156.1019 58748 693
//