ACCESSION: MSBNK-NaToxAq-NA003566
RECORD_TITLE: Intermedine; LC-ESI-ITFT; MS2; CE: 95%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 95% (nominal)
AC$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$SPLASH: splash10-052f-9500000000-3d23417742acc9e23cf6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0416 C4H5N+ 1 67.0417 -1.45
  67.0541 C5H7+ 1 67.0542 -1.38
  68.0494 C4H6N+ 1 68.0495 -1.32
  78.0338 C5H4N+ 1 78.0338 -0.47
  79.0541 C6H7+ 1 79.0542 -1.6
  80.0495 C5H6N+ 1 80.0495 -0.26
  81.0573 C5H7N+ 1 81.0573 0.45
  81.0698 C6H9+ 1 81.0699 -0.81
  82.0651 C5H8N+ 1 82.0651 -0.36
  86.06 C4H8NO+ 1 86.06 -0.49
  91.0541 C7H7+ 1 91.0542 -1.21
  92.0496 C6H6N+ 1 92.0495 1.63
  93.0576 C6H7N+ 1 93.0573 3.07
  94.0651 C6H8N+ 1 94.0651 -0.46
  95.0729 C6H9N+ 1 95.073 -0.46
  96.0807 C6H10N+ 1 96.0808 -0.93
  108.0808 C7H10N+ 1 108.0808 0.1
  110.0963 C7H12N+ 1 110.0964 -0.92
  112.0757 C6H10NO+ 1 112.0757 -0.34
  118.0649 C8H8N+ 1 118.0651 -1.78
  120.0807 C8H10N+ 1 120.0808 -0.52
  126.0912 C7H12NO+ 1 126.0913 -1.11
  138.0913 C8H12NO+ 1 138.0913 -0.16
  139.0995 C8H13NO+ 1 139.0992 2.36
  156.1019 C8H14NO2+ 1 156.1019 0.17
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  67.0416 4591.1 65
  67.0541 7556.2 107
  68.0494 1894.9 27
  78.0338 1290 18
  79.0541 1554.9 22
  80.0495 8589.2 122
  81.0573 2620 37
  81.0698 1953.8 27
  82.0651 16635.9 237
  86.06 6372.1 90
  91.0541 1324 18
  92.0496 1267.3 18
  93.0576 1449.3 20
  94.0651 70024.7 999
  95.0729 16845.2 240
  96.0807 7568.8 107
  108.0808 10716.6 152
  110.0963 1370.6 19
  112.0757 17581.2 250
  118.0649 1901 27
  120.0807 5825.5 83
  126.0912 3267.7 46
  138.0913 6227.3 88
  139.0995 2444.2 34
  156.1019 34890.4 497
//