ACCESSION: MSBNK-NaToxAq-NA002868
RECORD_TITLE: Echimidine N-oxide; LC-ESI-ITFT; MS2; CE: 55%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 55% (nominal)
AC$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$SPLASH: splash10-0udi-2981000000-0bad445a9f336ecda42b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0541 C4H7+ 1 55.0542 -2.94
68.0494 C4H6N+ 1 68.0495 -1.52
79.0542 C6H7+ 1 79.0542 -0.45
80.0495 C5H6N+ 1 80.0495 -0.22
81.0699 C6H9+ 1 81.0699 -0.07
82.0653 C5H8N+ 1 82.0651 1.53
83.0492 C5H7O+ 1 83.0491 0.2
84.0445 C4H6NO+ 1 84.0444 0.94
91.0541 C7H7+ 1 91.0542 -1.03
93.0573 C6H7N+ 1 93.0573 0.3
94.0651 C6H8N+ 1 94.0651 -0.36
95.0729 C6H9N+ 1 95.073 -0.29
106.0651 C7H8N+ 1 106.0651 -0.04
107.073 C7H9N+ 1 107.073 0.89
108.0808 C7H10N+ 1 108.0808 0.04
109.0647 C7H9O+ 1 109.0648 -0.39
109.0885 C7H11N+ 1 109.0886 -1.08
110.06 C6H8NO+ 1 110.06 -0.78
111.0678 C6H9NO+ 1 111.0679 -0.22
112.0757 C6H10NO+ 1 112.0757 -0.14
118.0651 C8H8N+ 1 118.0651 0
119.0729 C8H9N+ 1 119.073 -0.12
120.0808 C8H10N+ 1 120.0808 -0.12
121.0645 C8H9O+ 1 121.0648 -2.08
121.0886 C8H11N+ 1 121.0886 -0.11
122.0964 C8H12N+ 1 122.0964 -0.42
124.0757 C7H10NO+ 1 124.0757 0.09
126.0912 C7H12NO+ 1 126.0913 -1.18
136.0757 C8H10NO+ 1 136.0757 -0.03
137.0835 C8H11NO+ 1 137.0835 -0.03
138.0912 C8H12NO+ 1 138.0913 -0.91
141.091 C8H13O2+ 1 141.091 -0.01
152.1071 C9H14NO+ 1 152.107 1.05
154.0863 C8H12NO2+ 1 154.0863 0.09
172.0966 C8H14NO3+ 1 172.0968 -1.05
174.0919 C11H12NO+ 1 174.0913 3.07
174.1277 C12H16N+ 1 174.1277 0.13
176.1076 C11H14NO+ 1 176.107 3.39
182.1175 C10H16NO2+ 1 182.1176 -0.39
190.1226 C12H16NO+ 1 190.1226 0.03
192.1383 C12H18NO+ 1 192.1383 0.2
202.1234 C13H16NO+ 1 202.1226 3.61
218.1175 C13H16NO2+ 1 218.1176 -0.21
219.1253 C13H17NO2+ 1 219.1254 -0.35
220.1332 C13H18NO2+ 1 220.1332 0.07
236.1282 C13H18NO3+ 1 236.1281 0.21
237.136 C13H19NO3+ 1 237.1359 0.28
238.1069 C12H16NO4+ 1 238.1074 -1.93
252.1235 C13H18NO4+ 1 252.123 1.96
254.1386 C13H20NO4+ 1 254.1387 -0.2
296.1484 C15H22NO5+ 1 296.1492 -2.78
310.1645 C16H24NO5+ 1 310.1649 -1.27
314.1585 C15H24NO6+ 1 314.1598 -4.11
338.1599 C17H24NO6+ 1 338.1598 0.34
352.1755 C18H26NO6+ 1 352.1755 0.03
356.1705 C17H26NO7+ 1 356.1704 0.36
396.2017 C20H30NO7+ 1 396.2017 0.06
414.2125 C20H32NO8+ 1 414.2122 0.71
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
55.0541 17573 56
68.0494 3034.7 9
79.0542 4287.4 13
80.0495 4552.6 14
81.0699 9140.4 29
82.0653 2011.1 6
83.0492 68677.9 221
84.0445 4937.2 15
91.0541 2755.3 8
93.0573 17845.6 57
94.0651 14471 46
95.0729 4767.2 15
106.0651 22163.2 71
107.073 2077.8 6
108.0808 14790.7 47
109.0647 4953.9 15
109.0885 2876.9 9
110.06 2027.7 6
111.0678 6899.6 22
112.0757 4051.4 13
118.0651 11445.5 36
119.0729 34925.5 112
120.0808 55112.1 177
121.0645 1325.1 4
121.0886 6781.7 21
122.0964 2655.3 8
124.0757 4592.6 14
126.0912 1847.2 5
136.0757 55146.3 177
137.0835 118529.1 381
138.0912 8088.8 26
141.091 42525.2 136
152.1071 4267.7 13
154.0863 45629.6 146
172.0966 2215.9 7
174.0919 1466.6 4
174.1277 4871.7 15
176.1076 2740.9 8
182.1175 1099.4 3
190.1226 5865.8 18
192.1383 9035.2 29
202.1234 2477.4 7
218.1175 19226.1 61
219.1253 3963.3 12
220.1332 101901.6 328
236.1282 2229.1 7
237.136 22543.8 72
238.1069 1601.8 5
252.1235 1467.4 4
254.1386 310357.3 999
296.1484 1676.7 5
310.1645 4574.1 14
314.1585 1392.2 4
338.1599 14451.3 46
352.1755 21075.1 67
356.1705 2141.7 6
396.2017 11900.1 38
414.2125 5882.4 18
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