ACCESSION: MSBNK-NaToxAq-NA003610
RECORD_TITLE: Echimidine N-oxide; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+
DATE: 2020.02.22
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90% (nominal)
AC$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 6.545 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 414.2117
MS$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$SPLASH: splash10-0536-9800000000-93b6ac3c43bd07c30c04
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0541 C4H7+ 1 55.0542 -2.27
66.0463 C5H6+ 1 66.0464 -1.29
67.0415 C4H5N+ 1 67.0417 -2.02
67.0542 C5H7+ 1 67.0542 -0.81
68.0494 C4H6N+ 1 68.0495 -0.98
69.0334 C4H5O+ 1 69.0335 -0.88
70.065 C4H8N+ 1 70.0651 -1.5
77.0386 C6H5+ 1 77.0386 -0.28
79.0542 C6H7+ 1 79.0542 -0.06
80.0495 C5H6N+ 1 80.0495 -0.16
81.0573 C5H7N+ 1 81.0573 -0.11
81.0698 C6H9+ 1 81.0699 -0.62
82.0413 C5H6O+ 1 82.0413 -0.01
82.0652 C5H8N+ 1 82.0651 0.85
83.0491 C5H7O+ 1 83.0491 -0.43
84.0444 C4H6NO+ 1 84.0444 -0.27
91.0542 C7H7+ 1 91.0542 -0.21
92.0495 C6H6N+ 1 92.0495 0.38
93.0573 C6H7N+ 1 93.0573 -0.13
93.0698 C7H9+ 1 93.0699 -0.73
94.0651 C6H8N+ 1 94.0651 -0.46
95.0494 C6H7O+ 1 95.0491 2.89
95.0729 C6H9N+ 1 95.073 -0.38
96.0442 C5H6NO+ 1 96.0444 -1.47
96.0806 C6H10N+ 1 96.0808 -2.04
98.0599 C5H8NO+ 1 98.06 -1.27
103.0543 C8H7+ 1 103.0542 0.34
105.0702 C8H9+ 1 105.0699 2.96
106.0651 C7H8N+ 1 106.0651 -0.42
107.073 C7H9N+ 1 107.073 0.3
107.0856 C8H11+ 1 107.0855 0.42
108.0807 C7H10N+ 1 108.0808 -0.46
109.0645 C7H9O+ 1 109.0648 -2.22
109.0886 C7H11N+ 1 109.0886 -0.45
110.06 C6H8NO+ 1 110.06 -0.71
111.0678 C6H9NO+ 1 111.0679 -0.49
112.0756 C6H10NO+ 1 112.0757 -0.47
117.0573 C8H7N+ 1 117.0573 -0.37
118.0651 C8H8N+ 1 118.0651 -0.36
119.0729 C8H9N+ 1 119.073 -0.22
120.0807 C8H10N+ 1 120.0808 -0.4
121.0885 C8H11N+ 1 121.0886 -0.95
122.0601 C7H8NO+ 1 122.06 0.2
122.0965 C8H12N+ 1 122.0964 0.76
124.0756 C7H10NO+ 1 124.0757 -0.58
126.0908 C7H12NO+ 1 126.0913 -4.5
132.0806 C9H10N+ 1 132.0808 -1.05
134.0968 C9H12N+ 1 134.0964 2.61
136.0756 C8H10NO+ 1 136.0757 -0.39
137.0834 C8H11NO+ 1 137.0835 -0.72
138.0913 C8H12NO+ 1 138.0913 -0.05
140.0835 C8H12O2+ 1 140.0832 2.05
141.091 C8H13O2+ 1 141.091 -0.13
146.0965 C10H12N+ 1 146.0964 0.66
148.1117 C10H14N+ 1 148.1121 -2.35
154.0862 C8H12NO2+ 1 154.0863 -0.11
172.0969 C8H14NO3+ 1 172.0968 0.65
176.1072 C11H14NO+ 1 176.107 1.12
254.139 C13H20NO4+ 1 254.1387 1.33
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
55.0541 33652.9 282
66.0463 2109.1 17
67.0415 2766.6 23
67.0542 6999.5 58
68.0494 8821.4 73
69.0334 1189.1 9
70.065 1134.5 9
77.0386 3061.6 25
79.0542 15575.6 130
80.0495 49648.6 416
81.0573 7871.1 65
81.0698 11544.8 96
82.0413 4195.6 35
82.0652 8551.2 71
83.0491 103978.5 871
84.0444 10467.2 87
91.0542 14359.8 120
92.0495 4143.5 34
93.0573 54970 460
93.0698 6317.1 52
94.0651 119205.3 999
95.0494 1454.1 12
95.0729 9326.2 78
96.0442 2496.6 20
96.0806 1532.2 12
98.0599 4054.7 33
103.0543 2164.7 18
105.0702 1643.3 13
106.0651 70846.4 593
107.073 4944.9 41
107.0856 1964.8 16
108.0807 33554 281
109.0645 1859.7 15
109.0886 4044.4 33
110.06 8391.8 70
111.0678 27755.3 232
112.0756 8839.6 74
117.0573 2281.4 19
118.0651 45428.9 380
119.0729 33311.5 279
120.0807 66035.6 553
121.0885 3515.1 29
122.0601 2483.7 20
122.0965 2711.3 22
124.0756 14628.4 122
126.0908 2088.4 17
132.0806 2588.7 21
134.0968 1801.9 15
136.0756 62811.8 526
137.0834 16782.4 140
138.0913 6512.5 54
140.0835 2017.2 16
141.091 23563 197
146.0965 2952.7 24
148.1117 2986.9 25
154.0862 16157.6 135
172.0969 1382.2 11
176.1072 2025.8 16
254.139 3716.1 31
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