ACCESSION: MSBNK-NaToxAq-NA002864
RECORD_TITLE: Echimidine N-oxide; LC-ESI-ITFT; MS2; CE: 35%; 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 2305
CH$NAME: Echimidine N-oxide
CH$NAME: [(7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R)-2,3-dihydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C20H31NO8
CH$EXACT_MASS: 413.2050
CH$SMILES: C/C=C(/C)\C(=O)O[C@@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@@]([C@H](C)O)(C(C)(C)O)O)[O-]
CH$IUPAC: InChI=1S/C20H31NO8/c1-6-12(2)17(23)29-15-8-10-21(27)9-7-14(16(15)21)11-28-18(24)20(26,13(3)22)19(4,5)25/h6-7,13,15-16,22,25-26H,8-11H2,1-5H3/b12-6-/t13-,15+,16+,20-,21?/m0/s1
CH$LINK: PUBCHEM
CID:76334042
CH$LINK: INCHIKEY
KDJGEXAPDZNXSD-KCFAIRMISA-N
CH$LINK: CHEMSPIDER
31146616
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$MASS_SPECTROMETRY: COLLISION_ENERGY 35% (nominal)
AC$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 6.563 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 414.2118
MS$FOCUSED_ION: PRECURSOR_M/Z 414.2122
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$SPLASH: splash10-0ik9-0157900000-f10ab02c416608383d91
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0541 C4H7+ 1 55.0542 -1.97
83.0492 C5H7O+ 1 83.0491 0.29
94.0655 C6H8N+ 1 94.0651 3.86
108.0808 C7H10N+ 1 108.0808 0.11
109.065 C7H9O+ 1 109.0648 2.05
118.0652 C8H8N+ 1 118.0651 0.91
119.073 C8H9N+ 1 119.073 0.33
120.0807 C8H10N+ 1 120.0808 -0.37
121.0888 C8H11N+ 1 121.0886 1.59
136.0755 C8H10NO+ 1 136.0757 -1.03
137.0834 C8H11NO+ 1 137.0835 -0.58
154.0863 C8H12NO2+ 1 154.0863 0.18
218.1174 C13H16NO2+ 1 218.1176 -0.91
219.1247 C13H17NO2+ 1 219.1254 -3.13
220.1331 C13H18NO2+ 1 220.1332 -0.35
236.1282 C13H18NO3+ 1 236.1281 0.34
237.1359 C13H19NO3+ 1 237.1359 -0.37
238.1077 C12H16NO4+ 1 238.1074 1.53
239.1143 C12H17NO4+ 1 239.1152 -3.77
254.1386 C13H20NO4+ 1 254.1387 -0.5
308.1853 C17H26NO4+ 1 308.1856 -1.23
310.1649 C16H24NO5+ 1 310.1649 -0.09
312.1447 C15H22NO6+ 1 312.1442 1.71
338.1598 C17H24NO6+ 1 338.1598 0.07
352.1753 C18H26NO6+ 1 352.1755 -0.4
356.1703 C17H26NO7+ 1 356.1704 -0.33
370.1855 C18H28NO7+ 1 370.186 -1.41
396.2015 C20H30NO7+ 1 396.2017 -0.48
414.2122 C20H32NO8+ 1 414.2122 -0.18
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
55.0541 2638.5 6
83.0492 5021.5 12
94.0655 1194.1 2
108.0808 2103.8 5
109.065 1071.8 2
118.0652 1828.6 4
119.073 5655.1 13
120.0807 11121.5 26
121.0888 2921.5 7
136.0755 7580.5 18
137.0834 17543.9 42
154.0863 7917.1 19
218.1174 9582.1 23
219.1247 1643.6 3
220.1331 33932.7 81
236.1282 2467.3 5
237.1359 27489.4 66
238.1077 1244.6 3
239.1143 1123.1 2
254.1386 154430.4 372
308.1853 1402.9 3
310.1649 5984 14
312.1447 3119 7
338.1598 48848.6 117
352.1753 123070.2 297
356.1703 27609.6 66
370.1855 3483.1 8
396.2015 117768.5 284
414.2122 413822 999
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