ACCESSION: MSBNK-NaToxAq-NA003606
RECORD_TITLE: Echimidine; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 95% (nominal)
AC$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 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$SPLASH: splash10-00di-5900000000-eeb6a41584980683f4cd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0541 C4H7+ 1 55.0542 -2.2
  59.0491 C3H7O+ 1 59.0491 -0.79
  65.0385 C5H5+ 1 65.0386 -0.85
  67.0416 C4H5N+ 1 67.0417 -0.54
  67.0541 C5H7+ 1 67.0542 -1.15
  68.0494 C4H6N+ 1 68.0495 -0.53
  77.0385 C6H5+ 1 77.0386 -0.48
  79.0542 C6H7+ 1 79.0542 -0.06
  80.0495 C5H6N+ 1 80.0495 -0.16
  81.0571 C5H7N+ 1 81.0573 -2.56
  81.0698 C6H9+ 1 81.0699 -1.19
  82.0651 C5H8N+ 1 82.0651 -0.08
  83.0491 C5H7O+ 1 83.0491 -0.25
  91.0542 C7H7+ 1 91.0542 -0.46
  92.0495 C6H6N+ 1 92.0495 -0.2
  93.0573 C6H7N+ 1 93.0573 -0.21
  93.0698 C7H9+ 1 93.0699 -0.49
  94.0651 C6H8N+ 1 94.0651 -0.38
  95.0491 C6H7O+ 1 95.0491 -0.8
  95.073 C6H9N+ 1 95.073 0.1
  96.0807 C6H10N+ 1 96.0808 -0.85
  103.0542 C8H7+ 1 103.0542 -0.18
  104.0494 C7H6N+ 1 104.0495 -1.02
  105.0573 C7H7N+ 1 105.0573 -0.28
  106.0651 C7H8N+ 1 106.0651 -0.71
  108.0808 C7H10N+ 1 108.0808 0.03
  110.06 C6H8NO+ 1 110.06 -0.01
  110.0966 C7H12N+ 1 110.0964 1.36
  117.0575 C8H7N+ 1 117.0573 1.85
  118.0651 C8H8N+ 1 118.0651 -0.1
  119.0729 C8H9N+ 1 119.073 -0.79
  120.0807 C8H10N+ 1 120.0808 -0.4
  121.0885 C8H11N+ 1 121.0886 -1.08
  122.0964 C8H12N+ 1 122.0964 -0.49
  138.0913 C8H12NO+ 1 138.0913 -0.27
  156.102 C8H14NO2+ 1 156.1019 0.85
  158.0965 C11H12N+ 1 158.0964 0.71
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  55.0541 15595.2 52
  59.0491 1370 4
  65.0385 4264.2 14
  67.0416 3071.7 10
  67.0541 8151.1 27
  68.0494 5149.5 17
  77.0385 13098.9 44
  79.0542 11873.6 40
  80.0495 31214.4 105
  81.0571 1857.1 6
  81.0698 1383.4 4
  82.0651 4946.7 16
  83.0491 43578.5 147
  91.0542 29297.8 98
  92.0495 19445.2 65
  93.0573 5245 17
  93.0698 32616.1 110
  94.0651 28703.7 96
  95.0491 3070.5 10
  95.073 4053.4 13
  96.0807 12145.7 41
  103.0542 22895.9 77
  104.0494 1212 4
  105.0573 25851.5 87
  106.0651 3813.4 12
  108.0808 10637.4 35
  110.06 6900.3 23
  110.0966 3087.7 10
  117.0575 2043.4 6
  118.0651 26308.8 88
  119.0729 7588.9 25
  120.0807 295673.9 999
  121.0885 3156.1 10
  122.0964 2211.1 7
  138.0913 15086.7 50
  156.102 3261.8 11
  158.0965 1128.3 3
//