ACCESSION: MSBNK-NaToxAq-NA003605
RECORD_TITLE: Echimidine; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90% (nominal)
AC$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$SPLASH: splash10-00di-5900000000-a20f69d803a3f238e34a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0541 C4H7+ 1 55.0542 -2.2
  59.0491 C3H7O+ 1 59.0491 -1.43
  65.0385 C5H5+ 1 65.0386 -0.85
  67.0416 C4H5N+ 1 67.0417 -1.11
  67.0541 C5H7+ 1 67.0542 -1.49
  68.0494 C4H6N+ 1 68.0495 -1.54
  77.0386 C6H5+ 1 77.0386 -0.18
  79.0542 C6H7+ 1 79.0542 -0.73
  80.0495 C5H6N+ 1 80.0495 -0.16
  81.0573 C5H7N+ 1 81.0573 -0.49
  81.0698 C6H9+ 1 81.0699 -1.56
  82.0651 C5H8N+ 1 82.0651 -0.82
  83.0491 C5H7O+ 1 83.0491 -0.34
  91.0542 C7H7+ 1 91.0542 -0.62
  92.0494 C6H6N+ 1 92.0495 -0.53
  93.0573 C6H7N+ 1 93.0573 0.36
  93.0698 C7H9+ 1 93.0699 -0.49
  94.0651 C6H8N+ 1 94.0651 -0.3
  94.0779 C7H10+ 1 94.0777 2.02
  95.049 C6H7O+ 1 95.0491 -1.6
  95.0729 C6H9N+ 1 95.073 -0.38
  96.0807 C6H10N+ 1 96.0808 -0.61
  103.0542 C8H7+ 1 103.0542 -0.55
  104.0497 C7H6N+ 1 104.0495 1.69
  105.0572 C7H7N+ 1 105.0573 -0.57
  106.0651 C7H8N+ 1 106.0651 0.23
  107.0732 C7H9N+ 1 107.073 2.01
  108.0807 C7H10N+ 1 108.0808 -0.32
  110.06 C6H8NO+ 1 110.06 -0.36
  110.0965 C7H12N+ 1 110.0964 0.53
  112.0752 C6H10NO+ 1 112.0757 -4.49
  118.0651 C8H8N+ 1 118.0651 -0.23
  119.0728 C8H9N+ 1 119.073 -0.92
  120.0807 C8H10N+ 1 120.0808 -0.4
  121.0885 C8H11N+ 1 121.0886 -1.08
  122.0962 C8H12N+ 1 122.0964 -1.74
  138.0913 C8H12NO+ 1 138.0913 -0.49
  156.1022 C8H14NO2+ 1 156.1019 1.73
  238.144 C13H20NO3+ 1 238.1438 1.12
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  55.0541 21339.1 51
  59.0491 919 2
  65.0385 3546.2 8
  67.0416 2339.7 5
  67.0541 6810.4 16
  68.0494 4420 10
  77.0386 15211.7 36
  79.0542 15285.6 37
  80.0495 35798.9 86
  81.0573 1586.6 3
  81.0698 1995.2 4
  82.0651 6267.2 15
  83.0491 53655.5 130
  91.0542 33053.2 80
  92.0494 21359.8 51
  93.0573 5579.5 13
  93.0698 37561.4 91
  94.0651 32841.7 79
  94.0779 2027 4
  95.049 2631.9 6
  95.0729 5196.1 12
  96.0807 14204.5 34
  103.0542 27062.1 65
  104.0497 1230.9 2
  105.0572 26445.3 64
  106.0651 3680.2 8
  107.0732 922.8 2
  108.0807 16796.9 40
  110.06 10997.9 26
  110.0965 4230.9 10
  112.0752 1678 4
  118.0651 26699 64
  119.0728 9005.7 21
  120.0807 411760.3 999
  121.0885 5950 14
  122.0962 4370.2 10
  138.0913 26286.6 63
  156.1022 3541.8 8
  238.144 2509 6
//