ACCESSION: MSBNK-NaToxAq-NA003240
RECORD_TITLE: Echimidine; LC-ESI-ITFT; MS2; CE: 65%; 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 65% (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-2900000000-13ab24e803034a7ad1fd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0541 C4H7+ 1 55.0542 -1.68
67.0542 C5H7+ 1 67.0542 -0.97
68.0494 C4H6N+ 1 68.0495 -1.46
77.0386 C6H5+ 1 77.0386 0.67
79.0543 C6H7+ 1 79.0542 0.5
80.0495 C5H6N+ 1 80.0495 0.6
82.0653 C5H8N+ 1 82.0651 2.37
83.0492 C5H7O+ 1 83.0491 0.53
91.0543 C7H7+ 1 91.0542 0.7
92.0497 C6H6N+ 1 92.0495 2.46
93.0699 C7H9+ 1 93.0699 0.25
94.0652 C6H8N+ 1 94.0651 0.49
95.073 C6H9N+ 1 95.073 0.08
96.0808 C6H10N+ 1 96.0808 0.54
103.0542 C8H7+ 1 103.0542 -0.54
105.0573 C7H7N+ 1 105.0573 -0.13
106.0651 C7H8N+ 1 106.0651 -0.41
108.0808 C7H10N+ 1 108.0808 0.1
110.0962 C7H12N+ 1 110.0964 -1.68
118.0653 C8H8N+ 1 118.0651 1.08
119.0734 C8H9N+ 1 119.073 3.46
120.0808 C8H10N+ 1 120.0808 0.33
121.0886 C8H11N+ 1 121.0886 0.14
122.0965 C8H12N+ 1 122.0964 0.78
136.0755 C8H10NO+ 1 136.0757 -1.42
138.0914 C8H12NO+ 1 138.0913 0.26
156.1019 C8H14NO2+ 1 156.1019 -0.05
168.1019 C9H14NO2+ 1 168.1019 -0.27
174.1276 C12H16N+ 1 174.1277 -0.54
221.1414 C13H19NO2+ 1 221.141 1.66
238.1437 C13H20NO3+ 1 238.1438 -0.16
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
55.0541 38708.2 57
67.0542 1294.2 1
68.0494 2140.2 3
77.0386 2164.8 3
79.0543 5932 8
80.0495 9469.2 14
82.0653 2171.5 3
83.0492 135717 200
91.0543 6569.8 9
92.0497 3032.4 4
93.0699 16523.5 24
94.0652 13209.9 19
95.073 4722.1 6
96.0808 2730 4
103.0542 8575.4 12
105.0573 4918.1 7
106.0651 3179.3 4
108.0808 7964.1 11
110.0962 1724.4 2
118.0653 9748.4 14
119.0734 1551.8 2
120.0808 675157.1 999
121.0886 20020.3 29
122.0965 5219.5 7
136.0755 2216 3
138.0914 37660.8 55
156.1019 4401.2 6
168.1019 2028.9 3
174.1276 5230.3 7
221.1414 2620.4 3
238.1437 32578.5 48
//
