ACCESSION: MSBNK-NaToxAq-NA002862
RECORD_TITLE: Echimidine; LC-ESI-ITFT; MS2; CE: 50%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50% (nominal)
AC$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$SPLASH: splash10-00di-2900000000-cbd4b05369019eb8c8b1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0384 C4H5+ 1 53.0386 -3.47
  55.0541 C4H7+ 1 55.0542 -2.8
  80.0498 C5H6N+ 1 80.0495 4.54
  83.0492 C5H7O+ 1 83.0491 0.2
  91.0544 C7H7+ 1 91.0542 1.57
  93.0697 C7H9+ 1 93.0699 -1.94
  94.0651 C6H8N+ 1 94.0651 -0.68
  103.0543 C8H7+ 1 103.0542 1.1
  108.0807 C7H10N+ 1 108.0808 -0.24
  120.0808 C8H10N+ 1 120.0808 0.01
  121.0886 C8H11N+ 1 121.0886 -0.3
  122.0965 C8H12N+ 1 122.0964 0.27
  136.0756 C8H10NO+ 1 136.0757 -0.92
  138.0913 C8H12NO+ 1 138.0913 -0.03
  156.1019 C8H14NO2+ 1 156.1019 0.17
  174.1279 C12H16N+ 1 174.1277 0.74
  220.1333 C13H18NO2+ 1 220.1332 0.41
  221.1411 C13H19NO2+ 1 221.141 0.34
  222.1493 C13H20NO2+ 1 222.1489 1.78
  238.1438 C13H20NO3+ 1 238.1438 -0.04
  254.1389 C13H20NO4+ 1 254.1387 0.82
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  53.0384 1320.5 1
  55.0541 52330.1 67
  80.0498 1361.8 1
  83.0492 154189.2 199
  91.0544 1033.3 1
  93.0697 2219.5 2
  94.0651 7566.5 9
  103.0543 1708.7 2
  108.0807 6104.8 7
  120.0808 770871.9 999
  121.0886 12931.6 16
  122.0965 3042.5 3
  136.0756 2009 2
  138.0913 22365 28
  156.1019 2534.9 3
  174.1279 9378.5 12
  220.1333 9910.8 12
  221.1411 8464 10
  222.1493 1232.5 1
  238.1438 44167.5 57
  254.1389 2598.3 3
//