ACCESSION: MSBNK-NaToxAq-NA002859
RECORD_TITLE: Echimidine; LC-ESI-ITFT; MS2; CE: 35%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 35% (nominal)
AC$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$SPLASH: splash10-00di-1920000000-278be0c9665184162e2b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.054 C4H7+ 1 55.0542 -3.43
  83.0491 C5H7O+ 1 83.0491 -0.36
  94.065 C6H8N+ 1 94.0651 -1.01
  108.0806 C7H10N+ 1 108.0808 -1.58
  120.0807 C8H10N+ 1 120.0808 -0.56
  121.0883 C8H11N+ 1 121.0886 -2.38
  136.0753 C8H10NO+ 1 136.0757 -2.6
  138.0912 C8H12NO+ 1 138.0913 -0.69
  174.1276 C12H16N+ 1 174.1277 -0.48
  202.1225 C13H16NO+ 1 202.1226 -0.62
  220.1331 C13H18NO2+ 1 220.1332 -0.56
  221.1415 C13H19NO2+ 1 221.141 2
  222.1489 C13H20NO2+ 1 222.1489 -0.01
  238.1436 C13H20NO3+ 1 238.1438 -0.68
  254.1385 C13H20NO4+ 1 254.1387 -0.8
  298.1654 C15H24NO5+ 1 298.1649 1.55
  316.1753 C15H26NO6+ 1 316.1755 -0.6
  336.1804 C18H26NO5+ 1 336.1805 -0.43
  340.176 C17H26NO6+ 1 340.1755 1.52
  380.2062 C20H30NO6+ 1 380.2068 -1.45
  398.2172 C20H32NO7+ 1 398.2173 -0.29
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  55.054 62727.2 61
  83.0491 112921.6 110
  94.065 2464.3 2
  108.0806 2316.6 2
  120.0807 1023101.6 999
  121.0883 1660.7 1
  136.0753 1679.4 1
  138.0912 18401.2 17
  174.1276 8628.1 8
  202.1225 7785.8 7
  220.1331 200653 195
  221.1415 3544.8 3
  222.1489 1734.6 1
  238.1436 27044.6 26
  254.1385 3826.1 3
  298.1654 2180.8 2
  316.1753 3094.4 3
  336.1804 20002.5 19
  340.176 4065.4 3
  380.2062 7171.5 7
  398.2172 69125.4 67
//