ACCESSION: MSBNK-NaToxAq-NA003242
RECORD_TITLE: Echimidine; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75% (nominal)
AC$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$SPLASH: splash10-00di-3900000000-5d7292a79be7347e12c4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0541 C4H7+ 1 55.0542 -2.17
  67.0416 C4H5N+ 1 67.0417 -0.7
  67.0542 C5H7+ 1 67.0542 -0.86
  68.0493 C4H6N+ 1 68.0495 -1.91
  77.0386 C6H5+ 1 77.0386 -0.12
  79.0542 C6H7+ 1 79.0542 -0.08
  80.0495 C5H6N+ 1 80.0495 0.41
  82.0652 C5H8N+ 1 82.0651 0.51
  83.0491 C5H7O+ 1 83.0491 0.07
  91.0543 C7H7+ 1 91.0542 0.7
  92.0494 C6H6N+ 1 92.0495 -0.44
  93.0699 C7H9+ 1 93.0699 0.08
  94.0651 C6H8N+ 1 94.0651 -0.16
  95.073 C6H9N+ 1 95.073 0.24
  96.0808 C6H10N+ 1 96.0808 -0.17
  103.0542 C8H7+ 1 103.0542 -0.02
  105.0573 C7H7N+ 1 105.0573 0.31
  106.0653 C7H8N+ 1 106.0651 1.53
  108.0808 C7H10N+ 1 108.0808 0.25
  110.0604 C6H8NO+ 1 110.06 2.97
  110.0968 C7H12N+ 1 110.0964 3.65
  118.0652 C8H8N+ 1 118.0651 0.24
  119.073 C8H9N+ 1 119.073 0.06
  120.0808 C8H10N+ 1 120.0808 0.07
  121.0886 C8H11N+ 1 121.0886 -0.17
  122.0963 C8H12N+ 1 122.0964 -0.91
  138.0913 C8H12NO+ 1 138.0913 0.04
  156.1022 C8H14NO2+ 1 156.1019 2
  168.1012 C9H14NO2+ 1 168.1019 -4.26
  174.128 C12H16N+ 1 174.1277 1.3
  238.1437 C13H20NO3+ 1 238.1438 -0.16
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  55.0541 22522.3 49
  67.0416 2129.2 4
  67.0542 1966.7 4
  68.0493 2243.2 4
  77.0386 5778 12
  79.0542 7794.3 17
  80.0495 13368.9 29
  82.0652 1802.9 3
  83.0491 99991.8 220
  91.0543 10899.1 23
  92.0494 7180.1 15
  93.0699 22925.1 50
  94.0651 12895.7 28
  95.073 4760.2 10
  96.0808 5710.8 12
  103.0542 12931.7 28
  105.0573 9307.1 20
  106.0653 3140.7 6
  108.0808 10084.1 22
  110.0604 3433.4 7
  110.0968 1713.2 3
  118.0652 11150.3 24
  119.073 3350.9 7
  120.0808 454030.1 999
  121.0886 12143.6 26
  122.0963 3534.8 7
  138.0913 31952.9 70
  156.1022 4875.7 10
  168.1012 1494 3
  174.128 1940 4
  238.1437 10384.1 22
//