ACCESSION: MSBNK-NaToxAq-NA002861
RECORD_TITLE: Echimidine; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [M+H]+
DATE: 2020.02.21
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 45% (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$CHROMATOGRAPHY: RETENTION_TIME 6.481 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 398.2173
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-2900000000-8ea2f3dc505cc4e1be03
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0385 C4H5+ 1 53.0386 -1.03
55.0541 C4H7+ 1 55.0542 -2.8
79.0543 C6H7+ 1 79.0542 0.71
83.0492 C5H7O+ 1 83.0491 0.2
93.0702 C7H9+ 1 93.0699 3.3
94.0651 C6H8N+ 1 94.0651 -0.6
108.0807 C7H10N+ 1 108.0808 -0.45
120.0808 C8H10N+ 1 120.0808 0.01
121.0885 C8H11N+ 1 121.0886 -0.49
122.0962 C8H12N+ 1 122.0964 -2.04
136.0755 C8H10NO+ 1 136.0757 -1.03
138.0914 C8H12NO+ 1 138.0913 0.19
156.1018 C8H14NO2+ 1 156.1019 -0.42
174.1278 C12H16N+ 1 174.1277 0.48
202.1227 C13H16NO+ 1 202.1226 0.36
220.1332 C13H18NO2+ 1 220.1332 0.07
221.1411 C13H19NO2+ 1 221.141 0.2
222.1491 C13H20NO2+ 1 222.1489 1.3
238.1438 C13H20NO3+ 1 238.1438 0.28
254.139 C13H20NO4+ 1 254.1387 1.18
316.1766 C15H26NO6+ 1 316.1755 3.46
336.1806 C18H26NO5+ 1 336.1805 0.02
340.1761 C17H26NO6+ 1 340.1755 1.79
398.2187 C20H32NO7+ 1 398.2173 3.54
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
53.0385 1093.2 1
55.0541 60867 70
79.0543 1192.6 1
83.0492 173508.5 200
93.0702 974.1 1
94.0651 4575.4 5
108.0807 3648.4 4
120.0808 866558.9 999
121.0885 7693.7 8
122.0962 1125.3 1
136.0755 1748.9 2
138.0914 20880.9 24
156.1018 2466.3 2
174.1278 10217.3 11
202.1227 3610.8 4
220.1332 30331.7 34
221.1411 9675.7 11
222.1491 2431.8 2
238.1438 41429.7 47
254.139 4285.4 4
316.1766 1746.8 2
336.1806 3590.5 4
340.1761 1589.8 1
398.2187 2770.5 3
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