ACCESSION: MSBNK-NaToxAq-NA003241
RECORD_TITLE: Echimidine; LC-ESI-ITFT; MS2; CE: 70%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70% (nominal)
AC$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$SPLASH: splash10-00di-2900000000-84691c8963ed05f35285
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0541 C4H7+ 1 55.0542 -1.96
  67.0415 C4H5N+ 1 67.0417 -2.18
  67.054 C5H7+ 1 67.0542 -2.79
  68.0496 C4H6N+ 1 68.0495 1.56
  77.0385 C6H5+ 1 77.0386 -1.31
  79.0542 C6H7+ 1 79.0542 0.21
  80.0495 C5H6N+ 1 80.0495 0.31
  83.0492 C5H7O+ 1 83.0491 0.35
  91.0542 C7H7+ 1 91.0542 -0.13
  92.0494 C6H6N+ 1 92.0495 -0.53
  93.0699 C7H9+ 1 93.0699 0.08
  94.0652 C6H8N+ 1 94.0651 0.33
  94.0778 C7H10+ 1 94.0777 1.35
  95.073 C6H9N+ 1 95.073 0.24
  96.0808 C6H10N+ 1 96.0808 -0.17
  103.0542 C8H7+ 1 103.0542 -0.09
  105.0573 C7H7N+ 1 105.0573 0.16
  106.0652 C7H8N+ 1 106.0651 0.53
  108.0809 C7H10N+ 1 108.0808 0.81
  110.0599 C6H8NO+ 1 110.06 -1.12
  110.0965 C7H12N+ 1 110.0964 0.81
  118.0652 C8H8N+ 1 118.0651 0.7
  119.073 C8H9N+ 1 119.073 0.57
  120.0808 C8H10N+ 1 120.0808 0.26
  121.0886 C8H11N+ 1 121.0886 -0.05
  122.0966 C8H12N+ 1 122.0964 1.03
  138.0914 C8H12NO+ 1 138.0913 0.15
  156.102 C8H14NO2+ 1 156.1019 0.73
  168.1023 C9H14NO2+ 1 168.1019 2.09
  174.1277 C12H16N+ 1 174.1277 -0.01
  238.1438 C13H20NO3+ 1 238.1438 0.29
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  55.0541 27913.6 50
  67.0415 1137.6 2
  67.054 1078 1
  68.0496 1416.5 2
  77.0385 2589.3 4
  79.0542 8069.1 14
  80.0495 9690.4 17
  83.0492 112782 205
  91.0542 9092.6 16
  92.0494 4030.6 7
  93.0699 18781.6 34
  94.0652 12370.6 22
  94.0778 1423.7 2
  95.073 4130.1 7
  96.0808 3399 6
  103.0542 11617.7 21
  105.0573 7127.6 12
  106.0652 3065.2 5
  108.0809 9575.6 17
  110.0599 2942.8 5
  110.0965 1488.8 2
  118.0652 12006.3 21
  119.073 2930.8 5
  120.0808 548188.2 999
  121.0886 14536.8 26
  122.0966 3385.5 6
  138.0914 37665.2 68
  156.102 4900.4 8
  168.1023 1713.1 3
  174.1277 3029.4 5
  238.1438 18892.7 34
//