ACCESSION: MSBNK-NaToxAq-NA003609
RECORD_TITLE: Echimidine N-oxide; LC-ESI-ITFT; MS2; CE: 85%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 85% (nominal)
AC$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$SPLASH: splash10-0536-7900000000-3b6b98d54bdd07c1f2f6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0541 C4H7+ 1 55.0542 -1.72
66.0463 C5H6+ 1 66.0464 -1.75
67.0416 C4H5N+ 1 67.0417 -1.34
67.0542 C5H7+ 1 67.0542 -0.35
68.0494 C4H6N+ 1 68.0495 -0.75
69.0333 C4H5O+ 1 69.0335 -2.21
70.0651 C4H8N+ 1 70.0651 -0.31
77.0386 C6H5+ 1 77.0386 0.22
79.0542 C6H7+ 1 79.0542 0.23
80.0495 C5H6N+ 1 80.0495 0.51
81.0573 C5H7N+ 1 81.0573 0.54
81.0699 C6H9+ 1 81.0699 0.7
82.0413 C5H6O+ 1 82.0413 0.09
82.0651 C5H8N+ 1 82.0651 -0.17
83.0492 C5H7O+ 1 83.0491 0.21
84.0444 C4H6NO+ 1 84.0444 0.55
91.0543 C7H7+ 1 91.0542 0.55
92.0496 C6H6N+ 1 92.0495 0.96
93.0573 C6H7N+ 1 93.0573 0.36
93.0699 C7H9+ 1 93.0699 0.17
94.0651 C6H8N+ 1 94.0651 0.03
95.0491 C6H7O+ 1 95.0491 0
95.0729 C6H9N+ 1 95.073 -0.06
96.0443 C5H6NO+ 1 96.0444 -0.76
96.0806 C6H10N+ 1 96.0808 -2.12
98.0601 C5H8NO+ 1 98.06 0.76
103.0542 C8H7+ 1 103.0542 0.19
105.0572 C7H7N+ 1 105.0573 -0.72
105.0701 C8H9+ 1 105.0699 2.3
106.0651 C7H8N+ 1 106.0651 0.16
107.073 C7H9N+ 1 107.073 0.45
107.0856 C8H11+ 1 107.0855 0.71
108.0808 C7H10N+ 1 108.0808 0.03
109.0648 C7H9O+ 1 109.0648 0.51
109.0886 C7H11N+ 1 109.0886 -0.17
110.0601 C6H8NO+ 1 110.06 0.4
111.0679 C6H9NO+ 1 111.0679 0.06
112.0756 C6H10NO+ 1 112.0757 -0.61
117.0574 C8H7N+ 1 117.0573 0.87
118.0652 C8H8N+ 1 118.0651 0.29
119.073 C8H9N+ 1 119.073 0.3
120.0808 C8H10N+ 1 120.0808 0.18
121.0887 C8H11N+ 1 121.0886 0.5
122.0601 C7H8NO+ 1 122.06 0.83
122.0964 C8H12N+ 1 122.0964 -0.55
124.0757 C7H10NO+ 1 124.0757 0.22
126.0915 C7H12NO+ 1 126.0913 1.49
132.0807 C9H10N+ 1 132.0808 -0.94
134.0967 C9H12N+ 1 134.0964 2.27
136.0757 C8H10NO+ 1 136.0757 0.18
137.0835 C8H11NO+ 1 137.0835 -0.16
138.0913 C8H12NO+ 1 138.0913 -0.49
140.083 C8H12O2+ 1 140.0832 -1.33
141.091 C8H13O2+ 1 141.091 0.19
146.0964 C10H12N+ 1 146.0964 0.03
148.1122 C10H14N+ 1 148.1121 0.94
154.0863 C8H12NO2+ 1 154.0863 0.08
172.0971 C8H14NO3+ 1 172.0968 1.62
176.107 C11H14NO+ 1 176.107 0.17
218.1178 C13H16NO2+ 1 218.1176 1.12
254.1386 C13H20NO4+ 1 254.1387 -0.41
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
55.0541 46104.5 359
66.0463 1501.9 11
67.0416 1965.3 15
67.0542 7291.3 56
68.0494 10020.9 78
69.0333 1645.4 12
70.0651 1436.2 11
77.0386 2654.1 20
79.0542 18392.3 143
80.0495 43870.2 341
81.0573 7522.3 58
81.0699 16208.5 126
82.0413 4583.3 35
82.0651 9818.9 76
83.0492 122180.2 951
84.0444 13820 107
91.0543 14744.5 114
92.0496 3203.9 24
93.0573 64401.5 501
93.0699 6110.2 47
94.0651 128215 999
95.0491 2893.3 22
95.0729 14763.5 115
96.0443 3469.1 27
96.0806 2090.4 16
98.0601 5985.1 46
103.0542 2446.5 19
105.0572 1247.4 9
105.0701 1983.6 15
106.0651 83964 654
107.073 7254.3 56
107.0856 3697.4 28
108.0808 39917.7 311
109.0648 4129.9 32
109.0886 7228.8 56
110.0601 11142.6 86
111.0679 32704.9 254
112.0756 10711 83
117.0574 3238.2 25
118.0652 47750.3 372
119.073 48601.6 378
120.0808 90694 706
121.0887 5104.8 39
122.0601 3538.6 27
122.0964 2774.8 21
124.0757 22655.4 176
126.0915 2906.3 22
132.0807 2831.5 22
134.0967 2756.8 21
136.0757 86939.9 677
137.0835 31344.1 244
138.0913 10125.3 78
140.083 2038.6 15
141.091 50198.9 391
146.0964 3154.5 24
148.1122 4675.5 36
154.0863 27479 214
172.0971 2719.5 21
176.107 2757.2 21
218.1178 2498.3 19
254.1386 10354.9 80
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