ACCESSION: MSBNK-NaToxAq-NA003604
RECORD_TITLE: Echimidine; LC-ESI-ITFT; MS2; CE: 85%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 85% (nominal)
AC$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 6.463 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 398.217
MS$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$SPLASH: splash10-00di-4900000000-73ed0019744478fc468b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0541 C4H7+ 1 55.0542 -1.79
  65.0386 C5H5+ 1 65.0386 0.44
  67.0416 C4H5N+ 1 67.0417 -0.08
  67.0542 C5H7+ 1 67.0542 -0.92
  68.0494 C4H6N+ 1 68.0495 -0.75
  77.0386 C6H5+ 1 77.0386 -0.28
  79.0542 C6H7+ 1 79.0542 0.14
  80.0495 C5H6N+ 1 80.0495 0.22
  81.0573 C5H7N+ 1 81.0573 -0.49
  81.0699 C6H9+ 1 81.0699 -0.15
  82.0652 C5H8N+ 1 82.0651 1.13
  83.0491 C5H7O+ 1 83.0491 -0.07
  91.0542 C7H7+ 1 91.0542 0.05
  92.0495 C6H6N+ 1 92.0495 0.13
  93.0573 C6H7N+ 1 93.0573 0.12
  93.0699 C7H9+ 1 93.0699 -0.16
  94.0651 C6H8N+ 1 94.0651 -0.22
  94.0779 C7H10+ 1 94.0777 1.62
  95.0492 C6H7O+ 1 95.0491 0.73
  95.073 C6H9N+ 1 95.073 0.02
  96.0808 C6H10N+ 1 96.0808 0.11
  103.0542 C8H7+ 1 103.0542 -0.03
  104.0498 C7H6N+ 1 104.0495 3.37
  105.0573 C7H7N+ 1 105.0573 -0.21
  106.0651 C7H8N+ 1 106.0651 0.16
  108.0808 C7H10N+ 1 108.0808 0.31
  110.06 C6H8NO+ 1 110.06 0.05
  110.0965 C7H12N+ 1 110.0964 1.09
  118.0651 C8H8N+ 1 118.0651 0.16
  119.0731 C8H9N+ 1 119.073 0.87
  120.0808 C8H10N+ 1 120.0808 -0.01
  121.0886 C8H11N+ 1 121.0886 0.31
  122.0964 C8H12N+ 1 122.0964 0.01
  138.0913 C8H12NO+ 1 138.0913 -0.05
  156.102 C8H14NO2+ 1 156.1019 0.46
  158.0965 C11H12N+ 1 158.0964 0.51
  238.1439 C13H20NO3+ 1 238.1438 0.67
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  55.0541 27221.9 49
  65.0386 3516 6
  67.0416 2453.4 4
  67.0542 6102.5 11
  68.0494 4889 8
  77.0386 15225.9 27
  79.0542 18120.1 33
  80.0495 35931.2 65
  81.0573 1462.6 2
  81.0699 1706 3
  82.0652 5947.2 10
  83.0491 56408.9 103
  91.0542 31425.1 57
  92.0495 19822.7 36
  93.0573 5428.7 9
  93.0699 42965.2 78
  94.0651 29356.1 53
  94.0779 2022.3 3
  95.0492 3040.1 5
  95.073 4715.7 8
  96.0808 14061.6 25
  103.0542 29388 53
  104.0498 1275.4 2
  105.0573 29361.3 53
  106.0651 5653.5 10
  108.0808 17086 31
  110.06 9812.9 18
  110.0965 3356.6 6
  118.0651 30134.8 55
  119.0731 8177.6 15
  120.0808 544526.1 999
  121.0886 7388.3 13
  122.0964 5742.1 10
  138.0913 35080.1 64
  156.102 3725.6 6
  158.0965 1438.4 2
  238.1439 5721.5 10
//