ACCESSION: MSBNK-NaToxAq-NA003239
RECORD_TITLE: Echimidine; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60% (nominal)
AC$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 6.486 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 398.2172
MS$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$SPLASH: splash10-00di-2900000000-62376b16fa37344361c9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0541 C4H7+ 1 55.0542 -2.1
  68.0492 C4H6N+ 1 68.0495 -3.59
  79.0542 C6H7+ 1 79.0542 -0.17
  80.0495 C5H6N+ 1 80.0495 0.03
  83.0492 C5H7O+ 1 83.0491 0.25
  91.0542 C7H7+ 1 91.0542 -0.39
  92.0494 C6H6N+ 1 92.0495 -0.86
  93.0699 C7H9+ 1 93.0699 0.16
  94.0651 C6H8N+ 1 94.0651 0.25
  94.0779 C7H10+ 1 94.0777 2.49
  95.0729 C6H9N+ 1 95.073 -0.65
  96.0805 C6H10N+ 1 96.0808 -2.79
  103.0542 C8H7+ 1 103.0542 0.05
  105.0573 C7H7N+ 1 105.0573 -0.2
  106.0652 C7H8N+ 1 106.0651 1.03
  108.0808 C7H10N+ 1 108.0808 0.67
  118.0652 C8H8N+ 1 118.0651 0.57
  119.0733 C8H9N+ 1 119.073 3.07
  120.0808 C8H10N+ 1 120.0808 0.14
  121.0886 C8H11N+ 1 121.0886 -0.11
  122.0963 C8H12N+ 1 122.0964 -0.66
  136.0758 C8H10NO+ 1 136.0757 1.16
  138.0913 C8H12NO+ 1 138.0913 -0.18
  156.1023 C8H14NO2+ 1 156.1019 2.78
  168.1021 C9H14NO2+ 1 168.1019 1.09
  174.1277 C12H16N+ 1 174.1277 0.08
  221.141 C13H19NO2+ 1 221.141 0.07
  238.1439 C13H20NO3+ 1 238.1438 0.61
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  55.0541 59592.8 71
  68.0492 1066.5 1
  79.0542 4407 5
  80.0495 5977.5 7
  83.0492 150339.8 181
  91.0542 4408.1 5
  92.0494 2853.6 3
  93.0699 14068.1 16
  94.0651 10730.8 12
  94.0779 1169.4 1
  95.0729 4149.7 4
  96.0805 1502.1 1
  103.0542 8847.9 10
  105.0573 4354.1 5
  106.0652 1986.5 2
  108.0808 8644.3 10
  118.0652 6065.6 7
  119.0733 2476.1 2
  120.0808 829745.7 999
  121.0886 22746 27
  122.0963 6367.4 7
  136.0758 1426.1 1
  138.0913 35836.3 43
  156.1023 2902.2 3
  168.1021 2102.2 2
  174.1277 7519 9
  221.141 3502.5 4
  238.1439 44813.7 53
//