ACCESSION: MSBNK-NaToxAq-NA003243
RECORD_TITLE: Echimidine; LC-ESI-ITFT; MS2; CE: 80%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80% (nominal)
AC$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$SPLASH: splash10-00di-3900000000-7fd3bd24f648111ff6f5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0541 C4H7+ 1 55.0542 -3.14
  67.0415 C4H5N+ 1 67.0417 -1.95
  67.0542 C5H7+ 1 67.0542 -0.74
  68.0493 C4H6N+ 1 68.0495 -2.25
  77.0385 C6H5+ 1 77.0386 -0.52
  79.0542 C6H7+ 1 79.0542 -0.85
  80.0494 C5H6N+ 1 80.0495 -0.45
  82.0651 C5H8N+ 1 82.0651 -0.89
  83.0491 C5H7O+ 1 83.0491 -0.76
  91.0542 C7H7+ 1 91.0542 -0.55
  92.0495 C6H6N+ 1 92.0495 0.05
  93.0698 C7H9+ 1 93.0699 -0.66
  94.065 C6H8N+ 1 94.0651 -0.89
  95.0727 C6H9N+ 1 95.073 -2.49
  96.0808 C6H10N+ 1 96.0808 -0.25
  103.0541 C8H7+ 1 103.0542 -0.91
  105.0572 C7H7N+ 1 105.0573 -0.71
  106.0649 C7H8N+ 1 106.0651 -1.99
  108.0807 C7H10N+ 1 108.0808 -0.67
  110.0602 C6H8NO+ 1 110.06 1.3
  110.0964 C7H12N+ 1 110.0964 0.05
  118.0651 C8H8N+ 1 118.0651 -0.27
  119.0728 C8H9N+ 1 119.073 -1.54
  120.0807 C8H10N+ 1 120.0808 -0.94
  121.0885 C8H11N+ 1 121.0886 -0.61
  122.0963 C8H12N+ 1 122.0964 -0.85
  138.0912 C8H12NO+ 1 138.0913 -0.85
  156.1018 C8H14NO2+ 1 156.1019 -0.93
  168.1019 C9H14NO2+ 1 168.1019 0.18
  238.1434 C13H20NO3+ 1 238.1438 -1.63
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  55.0541 15187.2 42
  67.0415 1075 3
  67.0542 2264.8 6
  68.0493 3280.9 9
  77.0385 5599.1 15
  79.0542 7707.6 21
  80.0494 15091.4 42
  82.0651 2794 7
  83.0491 76997.9 216
  91.0542 13436.5 37
  92.0495 7979.7 22
  93.0698 21224 59
  94.065 12900 36
  95.0727 3805.3 10
  96.0808 6751.8 18
  103.0541 12792.9 35
  105.0572 10283 28
  106.0649 3030.9 8
  108.0807 8714 24
  110.0602 3453.2 9
  110.0964 2193.2 6
  118.0651 15640.2 43
  119.0728 3718.1 10
  120.0807 355810.3 999
  121.0885 6560 18
  122.0963 3697.4 10
  138.0912 25678.6 72
  156.1018 2885.2 8
  168.1019 1104.7 3
  238.1434 6293.1 17
//