ACCESSION: MSBNK-NaToxAq-NA002860
RECORD_TITLE: Echimidine; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+
DATE: 2020.02.21
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$MASS_SPECTROMETRY: COLLISION_ENERGY 40% (nominal)
AC$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 6.481 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 398.2173
MS$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$SPLASH: splash10-00di-1910000000-602b61ce5e63fe1afe5b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.054 C4H7+ 1 55.0542 -3.5
  83.0491 C5H7O+ 1 83.0491 -0.45
  94.0652 C6H8N+ 1 94.0651 0.53
  108.0805 C7H10N+ 1 108.0808 -2.57
  120.0807 C8H10N+ 1 120.0808 -0.56
  121.0883 C8H11N+ 1 121.0886 -2.25
  138.0913 C8H12NO+ 1 138.0913 -0.25
  156.1012 C8H14NO2+ 1 156.1019 -4.53
  174.1278 C12H16N+ 1 174.1277 0.22
  202.1225 C13H16NO+ 1 202.1226 -0.54
  220.1331 C13H18NO2+ 1 220.1332 -0.42
  221.141 C13H19NO2+ 1 221.141 -0.14
  222.1484 C13H20NO2+ 1 222.1489 -1.93
  238.1437 C13H20NO3+ 1 238.1438 -0.49
  254.1385 C13H20NO4+ 1 254.1387 -0.62
  298.1639 C15H24NO5+ 1 298.1649 -3.36
  316.1766 C15H26NO6+ 1 316.1755 3.46
  336.1804 C18H26NO5+ 1 336.1805 -0.43
  340.1756 C17H26NO6+ 1 340.1755 0.54
  380.2077 C20H30NO6+ 1 380.2068 2.57
  398.217 C20H32NO7+ 1 398.2173 -0.75
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  55.054 65913 67
  83.0491 152949.1 157
  94.0652 4606.5 4
  108.0805 2899.6 2
  120.0807 969742.5 999
  121.0883 3888.4 4
  138.0913 19675.7 20
  156.1012 1320.2 1
  174.1278 9938.6 10
  202.1225 4989.6 5
  220.1331 85553.5 88
  221.141 9001.3 9
  222.1484 2927.9 3
  238.1437 33125.5 34
  254.1385 4837.8 4
  298.1639 1162.4 1
  316.1766 1869.9 1
  336.1804 10428.5 10
  340.1756 3130 3
  380.2077 1913.3 1
  398.217 13536.4 13
//