ACCESSION: MSBNK-NaToxAq-NA003607
RECORD_TITLE: Echimidine; LC-ESI-ITFT; MS2; CE: 100%; 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 2304

CH$NAME: Echimidine
CH$NAME: [(7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2,3-dihydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₀H₃₁NO₇
CH$EXACT_MASS: 397.2101
CH$SMILES: C/C=C(/C)\C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@H](C)O)(C(C)(C)O)O
CH$IUPAC: InChI=1S/C20H31NO7/c1-6-12(2)17(23)28-15-8-10-21-9-7-14(16(15)21)11-27-18(24)20(26,13(3)22)19(4,5)25/h6-7,13,15-16,22,25-26H,8-11H2,1-5H3/b12-6-/t13-,15+,16+,20-/m0/s1
CH$LINK: CAS 520-68-3
CH$LINK: CHEBI 4744
CH$LINK: KEGG C10299
CH$LINK: PUBCHEM CID:5281729
CH$LINK: INCHIKEY HRSGCYGUWHGOPY-LYHHMGRNSA-N
CH$LINK: CHEMSPIDER 4445044

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$MASS_SPECTROMETRY: COLLISION_ENERGY 100% (nominal)
AC$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 6.463 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 398.217
MS$FOCUSED_ION: PRECURSOR_M/Z 398.2173
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$SPLASH: splash10-00di-7900000000-bdb06cf557c8cfa856e3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0541 C4H7+ 1 55.0542 -1.51
  65.0386 C5H5+ 1 65.0386 -0.14
  67.0416 C4H5N+ 1 67.0417 -0.43
  67.0542 C5H7+ 1 67.0542 -0.81
  68.0494 C4H6N+ 1 68.0495 -0.75
  77.0386 C6H5+ 1 77.0386 0.31
  79.0543 C6H7+ 1 79.0542 0.33
  80.0495 C5H6N+ 1 80.0495 0.41
  81.0573 C5H7N+ 1 81.0573 0.07
  81.0698 C6H9+ 1 81.0699 -1.47
  82.0652 C5H8N+ 1 82.0651 0.39
  83.0491 C5H7O+ 1 83.0491 0.03
  91.0543 C7H7+ 1 91.0542 0.3
  92.0495 C6H6N+ 1 92.0495 0.22
  93.0573 C6H7N+ 1 93.0573 0.12
  93.0699 C7H9+ 1 93.0699 0.25
  94.0651 C6H8N+ 1 94.0651 0.19
  95.049 C6H7O+ 1 95.0491 -1.04
  95.0731 C6H9N+ 1 95.073 1.31
  96.0807 C6H10N+ 1 96.0808 -0.37
  103.0542 C8H7+ 1 103.0542 0.04
  104.0496 C7H6N+ 1 104.0495 1.17
  105.0573 C7H7N+ 1 105.0573 0.08
  106.0653 C7H8N+ 1 106.0651 1.31
  107.0733 C7H9N+ 1 107.073 3.44
  108.0808 C7H10N+ 1 108.0808 -0.04
  110.06 C6H8NO+ 1 110.06 -0.22
  110.0962 C7H12N+ 1 110.0964 -2.1
  112.0755 C6H10NO+ 1 112.0757 -1.29
  117.0573 C8H7N+ 1 117.0573 0.28
  118.0652 C8H8N+ 1 118.0651 0.22
  119.073 C8H9N+ 1 119.073 0.36
  120.0808 C8H10N+ 1 120.0808 0.18
  121.0885 C8H11N+ 1 121.0886 -1.08
  122.0967 C8H12N+ 1 122.0964 2.44
  138.0914 C8H12NO+ 1 138.0913 0.39
  156.1019 C8H14NO2+ 1 156.1019 -0.22
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  55.0541 14140.4 65
  65.0386 5442.3 25
  67.0416 2487.2 11
  67.0542 9318.3 42
  68.0494 4679.1 21
  77.0386 15051 69
  79.0543 12290.4 56
  80.0495 32119.1 147
  81.0573 2081.7 9
  81.0698 1178.8 5
  82.0652 7000.6 32
  83.0491 40301.7 185
  91.0543 30860.6 142
  92.0495 20841.4 95
  93.0573 7410.2 34
  93.0699 25153.2 115
  94.0651 29121 134
  95.049 2813 12
  95.0731 3080.6 14
  96.0807 9290.8 42
  103.0542 18497.2 85
  104.0496 3112.2 14
  105.0573 24616.7 113
  106.0653 3546.2 16
  107.0733 1113.1 5
  108.0808 10185.4 46
  110.06 8130.8 37
  110.0962 2192.2 10
  112.0755 1187.4 5
  117.0573 2679.5 12
  118.0652 25796.3 118
  119.073 6925 31
  120.0808 217019.1 999
  121.0885 2709.5 12
  122.0967 2539.8 11
  138.0914 9696.7 44
  156.1019 2363 10
//