ACCESSION: MSBNK-NaToxAq-NA003246
RECORD_TITLE: Echimidine N-oxide; LC-ESI-ITFT; MS2; CE: 70%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70% (nominal)
AC$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 6.568 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 414.2116
MS$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$SPLASH: splash10-0f83-4910000000-2ef1f3bfcf7906ae47ce
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 -0.12
55.0541 C4H7+ 1 55.0542 -2.24
67.0542 C5H7+ 1 67.0542 -0.4
68.0495 C4H6N+ 1 68.0495 -0.34
79.0542 C6H7+ 1 79.0542 -0.17
80.0495 C5H6N+ 1 80.0495 0.12
81.0338 C5H5O+ 1 81.0335 3.83
81.0573 C5H7N+ 1 81.0573 0.27
81.0699 C6H9+ 1 81.0699 0.05
82.0413 C5H6O+ 1 82.0413 -0.26
82.0651 C5H8N+ 1 82.0651 0.14
83.0491 C5H7O+ 1 83.0491 -0.02
84.0444 C4H6NO+ 1 84.0444 -0.03
91.0542 C7H7+ 1 91.0542 -0.05
93.0573 C6H7N+ 1 93.0573 0.03
93.0698 C7H9+ 1 93.0699 -0.66
94.0651 C6H8N+ 1 94.0651 0.01
95.0493 C6H7O+ 1 95.0491 1.18
95.073 C6H9N+ 1 95.073 0.32
96.0444 C5H6NO+ 1 96.0444 -0.08
96.081 C6H10N+ 1 96.0808 2.21
97.0648 C6H9O+ 1 97.0648 0.21
98.0601 C5H8NO+ 1 98.06 0.32
106.0651 C7H8N+ 1 106.0651 -0.05
107.073 C7H9N+ 1 107.073 0.88
107.0857 C8H11+ 1 107.0855 1.36
108.0808 C7H10N+ 1 108.0808 0.25
109.0648 C7H9O+ 1 109.0648 0.44
109.0886 C7H11N+ 1 109.0886 -0.24
110.0601 C6H8NO+ 1 110.06 0.4
111.0679 C6H9NO+ 1 111.0679 0.06
112.0756 C6H10NO+ 1 112.0757 -0.47
118.0652 C8H8N+ 1 118.0651 0.24
119.073 C8H9N+ 1 119.073 0.06
120.0808 C8H10N+ 1 120.0808 -0.18
121.0645 C8H9O+ 1 121.0648 -2.33
121.0886 C8H11N+ 1 121.0886 -0.36
122.0597 C7H8NO+ 1 122.06 -2.47
122.0965 C8H12N+ 1 122.0964 0.96
124.0757 C7H10NO+ 1 124.0757 -0.02
126.0913 C7H12NO+ 1 126.0913 -0.31
136.0757 C8H10NO+ 1 136.0757 0.04
137.0835 C8H11NO+ 1 137.0835 0.04
138.0914 C8H12NO+ 1 138.0913 0.26
141.091 C8H13O2+ 1 141.091 0.16
146.0965 C10H12N+ 1 146.0964 0.63
147.1045 C10H13N+ 1 147.1043 1.66
148.1121 C10H14N+ 1 148.1121 0.3
152.1069 C9H14NO+ 1 152.107 -0.89
154.0863 C8H12NO2+ 1 154.0863 0.16
160.112 C11H14N+ 1 160.1121 -0.19
172.0967 C8H14NO3+ 1 172.0968 -0.48
174.0913 C11H12NO+ 1 174.0913 -0.14
174.1279 C12H16N+ 1 174.1277 1.13
175.0984 C11H13NO+ 1 175.0992 -4.57
176.1067 C11H14NO+ 1 176.107 -1.51
190.1227 C12H16NO+ 1 190.1226 0.19
192.1382 C12H18NO+ 1 192.1383 -0.28
202.1221 C13H16NO+ 1 202.1226 -2.69
218.1176 C13H16NO2+ 1 218.1176 0.01
219.1258 C13H17NO2+ 1 219.1254 2.02
220.1332 C13H18NO2+ 1 220.1332 -0.14
237.1354 C13H19NO3+ 1 237.1359 -2.48
254.1386 C13H20NO4+ 1 254.1387 -0.24
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
53.0386 1379.3 11
55.0541 34285.3 291
67.0542 2127.1 18
68.0495 6939 58
79.0542 11311.8 96
80.0495 15798.8 134
81.0338 1536.5 13
81.0573 4874.2 41
81.0699 13018.1 110
82.0413 1429.5 12
82.0651 5005.4 42
83.0491 117587.2 999
84.0444 11503.9 97
91.0542 7142.3 60
93.0573 40687.7 345
93.0698 2168.6 18
94.0651 53801.5 457
95.0493 1461.3 12
95.073 11557.3 98
96.0444 2482.2 21
96.081 1217.4 10
97.0648 1644.7 13
98.0601 3149 26
106.0651 63102.4 536
107.073 5401.7 45
107.0857 2651.6 22
108.0808 31780.5 270
109.0648 6868.1 58
109.0886 4488.7 38
110.0601 7099.2 60
111.0679 30500.2 259
112.0756 7576 64
118.0652 25026.4 212
119.073 45654.3 387
120.0808 76130.5 646
121.0645 1252.2 10
121.0886 6261.8 53
122.0597 2011.1 17
122.0965 3627.6 30
124.0757 12525.4 106
126.0913 4240.7 36
136.0757 88385.6 750
137.0835 81123.5 689
138.0914 13439 114
141.091 76246.2 647
146.0965 1339 11
147.1045 2066.1 17
148.1121 3890.7 33
152.1069 3949.3 33
154.0863 50342.1 427
160.112 2915.6 24
172.0967 5208.8 44
174.0913 1603.9 13
174.1279 5540.4 47
175.0984 1278.7 10
176.1067 3081.1 26
190.1227 4965.7 42
192.1382 5615.9 47
202.1221 1397.2 11
218.1176 7085.4 60
219.1258 2542.4 21
220.1332 24575.2 208
237.1354 3560.6 30
254.1386 90708.2 770
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