ACCESSION: MSBNK-NaToxAq-NA002866
RECORD_TITLE: Echimidine N-oxide; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45% (nominal)
AC$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 6.563 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$SPLASH: splash10-0udi-1494100000-126ad6449c6ff0beae99
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0541 C4H7+ 1 55.0542 -2.94
68.0494 C4H6N+ 1 68.0495 -1.74
79.0543 C6H7+ 1 79.0542 0.9
80.0496 C5H6N+ 1 80.0495 1.49
81.0698 C6H9+ 1 81.0699 -1.2
82.065 C5H8N+ 1 82.0651 -2
83.0491 C5H7O+ 1 83.0491 0.01
84.0444 C4H6NO+ 1 84.0444 0.39
91.0541 C7H7+ 1 91.0542 -0.94
93.0573 C6H7N+ 1 93.0573 0.3
94.0651 C6H8N+ 1 94.0651 -0.2
95.0731 C6H9N+ 1 95.073 1.48
106.0651 C7H8N+ 1 106.0651 -0.54
107.0734 C7H9N+ 1 107.073 4.46
108.0808 C7H10N+ 1 108.0808 0.46
109.0647 C7H9O+ 1 109.0648 -0.67
110.0602 C6H8NO+ 1 110.06 1.3
111.0677 C6H9NO+ 1 111.0679 -1.46
112.0758 C6H10NO+ 1 112.0757 1.35
118.0651 C8H8N+ 1 118.0651 -0.45
119.0729 C8H9N+ 1 119.073 -0.18
120.0808 C8H10N+ 1 120.0808 -0.18
121.0646 C8H9O+ 1 121.0648 -1.2
121.0887 C8H11N+ 1 121.0886 0.71
122.0963 C8H12N+ 1 122.0964 -0.92
124.0755 C7H10NO+ 1 124.0757 -1.32
136.0757 C8H10NO+ 1 136.0757 0.09
137.0835 C8H11NO+ 1 137.0835 -0.14
138.0912 C8H12NO+ 1 138.0913 -1.36
141.0911 C8H13O2+ 1 141.091 0.43
154.0862 C8H12NO2+ 1 154.0863 -0.41
174.1278 C12H16N+ 1 174.1277 0.39
176.1069 C11H14NO+ 1 176.107 -0.42
190.1226 C12H16NO+ 1 190.1226 -0.13
192.1384 C12H18NO+ 1 192.1383 0.76
218.1176 C13H16NO2+ 1 218.1176 0
219.1255 C13H17NO2+ 1 219.1254 0.35
220.1332 C13H18NO2+ 1 220.1332 -0.21
234.1133 C13H16NO3+ 1 234.1125 3.73
236.1277 C13H18NO3+ 1 236.1281 -1.73
237.1359 C13H19NO3+ 1 237.1359 -0.3
238.1071 C12H16NO4+ 1 238.1074 -1.35
238.1437 C13H20NO3+ 1 238.1438 -0.49
254.1386 C13H20NO4+ 1 254.1387 -0.26
256.1181 C12H18NO5+ 1 256.1179 0.56
296.1492 C15H22NO5+ 1 296.1492 -0.1
308.185 C17H26NO4+ 1 308.1856 -2.02
310.1651 C16H24NO5+ 1 310.1649 0.6
312.1445 C15H22NO6+ 1 312.1442 0.93
338.1599 C17H24NO6+ 1 338.1598 0.16
352.1754 C18H26NO6+ 1 352.1755 -0.31
356.1703 C17H26NO7+ 1 356.1704 -0.33
370.1869 C18H28NO7+ 1 370.186 2.46
396.2017 C20H30NO7+ 1 396.2017 -0.01
414.2123 C20H32NO8+ 1 414.2122 0.12
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
55.0541 13008.2 33
68.0494 1526.5 3
79.0543 1461.4 3
80.0496 1337.5 3
81.0698 3249.1 8
82.065 1514.3 3
83.0491 33059.5 85
84.0444 2593.1 6
91.0541 1550.9 4
93.0573 7032.2 18
94.0651 5210.7 13
95.0731 2543.8 6
106.0651 7424.8 19
107.0734 1270.3 3
108.0808 8020.1 20
109.0647 3778.5 9
110.0602 1128.5 2
111.0677 1526.2 3
112.0758 1722.1 4
118.0651 7156.9 18
119.0729 24548.7 63
120.0808 46484.2 120
121.0646 1530.4 3
121.0887 5856.2 15
122.0963 1153.3 2
124.0755 1918.4 4
136.0757 33158.9 85
137.0835 90427.1 233
138.0912 5013 12
141.0911 10575.7 27
154.0862 31704.2 81
174.1278 1676.1 4
176.1069 2380.4 6
190.1226 3898.6 10
192.1384 6079.4 15
218.1176 25843.8 66
219.1255 2875.7 7
220.1332 120267.7 310
234.1133 1465.1 3
236.1277 4138.9 10
237.1359 51913.6 134
238.1071 2684.4 6
238.1437 3899.1 10
254.1386 386759 999
256.1181 1447.2 3
296.1492 1603.9 4
308.185 1918.1 4
310.1651 11352.2 29
312.1445 3503.6 9
338.1599 50008.9 129
352.1754 107006.2 276
356.1703 17780.6 45
370.1869 1969.1 5
396.2017 87840.2 226
414.2123 80772.9 208
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