ACCESSION: MSBNK-NaToxAq-NA002867
RECORD_TITLE: Echimidine N-oxide; LC-ESI-ITFT; MS2; CE: 50%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50% (nominal)
AC$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$SPLASH: splash10-0udi-1692000000-189b38746d599b9293db
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0541 C4H7+ 1 55.0542 -2.6
68.0494 C4H6N+ 1 68.0495 -1.63
79.0542 C6H7+ 1 79.0542 -0.36
80.0496 C5H6N+ 1 80.0495 1.49
81.0699 C6H9+ 1 81.0699 0.02
82.0652 C5H8N+ 1 82.0651 1.25
83.0492 C5H7O+ 1 83.0491 0.65
84.0444 C4H6NO+ 1 84.0444 -0.33
91.0543 C7H7+ 1 91.0542 0.9
93.0574 C6H7N+ 1 93.0573 0.71
94.0651 C6H8N+ 1 94.0651 -0.2
95.073 C6H9N+ 1 95.073 0.76
106.0652 C7H8N+ 1 106.0651 0.32
108.0808 C7H10N+ 1 108.0808 0.39
109.0649 C7H9O+ 1 109.0648 0.66
109.0888 C7H11N+ 1 109.0886 1.86
110.06 C6H8NO+ 1 110.06 -0.57
111.068 C6H9NO+ 1 111.0679 0.95
112.0756 C6H10NO+ 1 112.0757 -1.03
118.0651 C8H8N+ 1 118.0651 -0.26
119.073 C8H9N+ 1 119.073 0.39
120.0808 C8H10N+ 1 120.0808 0.33
121.0647 C8H9O+ 1 121.0648 -0.95
121.0887 C8H11N+ 1 121.0886 1.02
122.0965 C8H12N+ 1 122.0964 0.45
124.0759 C7H10NO+ 1 124.0757 1.81
126.0909 C7H12NO+ 1 126.0913 -3.11
136.0757 C8H10NO+ 1 136.0757 0.31
137.0836 C8H11NO+ 1 137.0835 0.42
138.0913 C8H12NO+ 1 138.0913 -0.03
141.0911 C8H13O2+ 1 141.091 0.43
152.107 C9H14NO+ 1 152.107 0.15
154.0863 C8H12NO2+ 1 154.0863 0.48
172.097 C8H14NO3+ 1 172.0968 0.9
174.0915 C11H12NO+ 1 174.0913 1.06
174.1274 C12H16N+ 1 174.1277 -1.62
176.1071 C11H14NO+ 1 176.107 0.79
182.1184 C10H16NO2+ 1 182.1176 4.89
190.1228 C12H16NO+ 1 190.1226 0.68
192.1384 C12H18NO+ 1 192.1383 0.36
202.1227 C13H16NO+ 1 202.1226 0.14
218.1177 C13H16NO2+ 1 218.1176 0.63
219.1253 C13H17NO2+ 1 219.1254 -0.35
220.1333 C13H18NO2+ 1 220.1332 0.27
236.1283 C13H18NO3+ 1 236.1281 0.86
237.136 C13H19NO3+ 1 237.1359 0.4
238.1436 C13H20NO3+ 1 238.1438 -0.87
252.1227 C13H18NO4+ 1 252.123 -1.13
254.1387 C13H20NO4+ 1 254.1387 0.22
256.1171 C12H18NO5+ 1 256.1179 -3.37
310.165 C16H24NO5+ 1 310.1649 0.4
312.1439 C15H22NO6+ 1 312.1442 -0.93
314.1592 C15H24NO6+ 1 314.1598 -1.88
338.16 C17H24NO6+ 1 338.1598 0.52
352.1756 C18H26NO6+ 1 352.1755 0.38
356.1707 C17H26NO7+ 1 356.1704 0.79
396.2019 C20H30NO7+ 1 396.2017 0.45
414.2126 C20H32NO8+ 1 414.2122 0.78
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
55.0541 15515.1 37
68.0494 3415.5 8
79.0542 1895.7 4
80.0496 3676.2 8
81.0699 6270.6 15
82.0652 2027.9 4
83.0492 52318.6 126
84.0444 3777.5 9
91.0543 2585 6
93.0574 13636.6 33
94.0651 10090.3 24
95.073 4875.1 11
106.0652 14340.7 34
108.0808 13153 31
109.0649 4910.1 11
109.0888 1996 4
110.06 3148.4 7
111.068 3658.2 8
112.0756 2901.9 7
118.0651 10189.8 24
119.073 36096.8 87
120.0808 59934.4 145
121.0647 2074.8 5
121.0887 5401.8 13
122.0965 1429.4 3
124.0759 3093 7
126.0909 2129.7 5
136.0757 48488.8 117
137.0836 117625.4 285
138.0913 8950.2 21
141.0911 27612.1 66
152.107 2716.9 6
154.0863 43558.2 105
172.097 1446.8 3
174.0915 1403.6 3
174.1274 2975.5 7
176.1071 2259 5
182.1184 1277.1 3
190.1228 4655.2 11
192.1384 7519.4 18
202.1227 2222.8 5
218.1177 26889.8 65
219.1253 3766.7 9
220.1333 128291.9 311
236.1283 3103.6 7
237.136 45000.1 109
238.1436 3030.9 7
252.1227 1459.3 3
254.1387 411854.2 999
256.1171 1208.3 2
310.165 7735.3 18
312.1439 2297.6 5
314.1592 1838.4 4
338.16 30600.7 74
352.1756 58137.2 141
356.1707 7781.8 18
396.2019 40888.3 99
414.2126 24739 60
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