ACCESSION: MSBNK-NaToxAq-NA003244
RECORD_TITLE: Echimidine N-oxide; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60% (nominal)
AC$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$SPLASH: splash10-0udr-3950000000-a7abec80bf9d1004a53f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0541 C4H7+ 1 55.0542 -2.24
67.0541 C5H7+ 1 67.0542 -1.2
68.0494 C4H6N+ 1 68.0495 -1.58
79.0543 C6H7+ 1 79.0542 0.31
80.0495 C5H6N+ 1 80.0495 -0.16
81.0572 C5H7N+ 1 81.0573 -0.76
81.0698 C6H9+ 1 81.0699 -0.42
82.0412 C5H6O+ 1 82.0413 -1.09
82.0651 C5H8N+ 1 82.0651 -0.24
83.0491 C5H7O+ 1 83.0491 -0.3
84.0443 C4H6NO+ 1 84.0444 -0.76
91.0542 C7H7+ 1 91.0542 -0.47
93.0573 C6H7N+ 1 93.0573 -0.38
93.0699 C7H9+ 1 93.0699 0.49
94.0651 C6H8N+ 1 94.0651 -0.08
95.0492 C6H7O+ 1 95.0491 0.62
95.0728 C6H9N+ 1 95.073 -1.21
96.0443 C5H6NO+ 1 96.0444 -0.56
96.0808 C6H10N+ 1 96.0808 0.7
97.0648 C6H9O+ 1 97.0648 -0.18
98.0603 C5H8NO+ 1 98.06 2.73
106.0651 C7H8N+ 1 106.0651 -0.34
107.0729 C7H9N+ 1 107.073 -0.26
107.0856 C8H11+ 1 107.0855 0.43
108.0808 C7H10N+ 1 108.0808 -0.18
109.0648 C7H9O+ 1 109.0648 -0.12
109.0886 C7H11N+ 1 109.0886 0.11
110.0601 C6H8NO+ 1 110.06 0.13
111.0679 C6H9NO+ 1 111.0679 -0.01
112.0756 C6H10NO+ 1 112.0757 -0.74
118.0651 C8H8N+ 1 118.0651 -0.34
119.0729 C8H9N+ 1 119.073 -0.2
120.0807 C8H10N+ 1 120.0808 -0.25
121.0644 C8H9O+ 1 121.0648 -2.96
121.0886 C8H11N+ 1 121.0886 -0.11
122.0963 C8H12N+ 1 122.0964 -0.72
124.0756 C7H10NO+ 1 124.0757 -0.51
126.0912 C7H12NO+ 1 126.0913 -1.16
134.0962 C9H12N+ 1 134.0964 -1.96
136.0757 C8H10NO+ 1 136.0757 -0.18
137.0835 C8H11NO+ 1 137.0835 -0.29
138.0913 C8H12NO+ 1 138.0913 -0.52
141.091 C8H13O2+ 1 141.091 -0.27
146.0963 C10H12N+ 1 146.0964 -1.04
147.1041 C10H13N+ 1 147.1043 -0.83
148.112 C10H14N+ 1 148.1121 -0.63
152.107 C9H14NO+ 1 152.107 0.01
154.0862 C8H12NO2+ 1 154.0863 -0.14
160.1122 C11H14N+ 1 160.1121 0.57
161.0831 C10H11NO+ 1 161.0835 -2.6
162.0912 C10H12NO+ 1 162.0913 -1.17
169.0736 C8H11NO3+ 1 169.0733 1.32
172.0966 C8H14NO3+ 1 172.0968 -1.1
174.0919 C11H12NO+ 1 174.0913 3.2
174.1276 C12H16N+ 1 174.1277 -0.8
176.1068 C11H14NO+ 1 176.107 -1.08
190.1226 C12H16NO+ 1 190.1226 -0.45
191.1304 C12H17NO+ 1 191.1305 -0.45
192.1023 C11H14NO2+ 1 192.1019 1.83
192.1382 C12H18NO+ 1 192.1383 -0.52
202.1225 C13H16NO+ 1 202.1226 -0.73
218.1175 C13H16NO2+ 1 218.1176 -0.34
219.1253 C13H17NO2+ 1 219.1254 -0.55
220.1331 C13H18NO2+ 1 220.1332 -0.41
236.128 C13H18NO3+ 1 236.1281 -0.43
237.1359 C13H19NO3+ 1 237.1359 -0.23
254.1385 C13H20NO4+ 1 254.1387 -0.54
338.1604 C17H24NO6+ 1 338.1598 1.72
PK$NUM_PEAK: 68
PK$PEAK: m/z int. rel.int.
55.0541 27676.7 97
67.0541 2013 7
68.0494 5210.9 18
79.0543 6884.9 24
80.0495 8211.9 28
81.0572 2322.3 8
81.0698 10282.9 36
82.0412 1219.3 4
82.0651 4565 16
83.0491 88346.8 310
84.0443 7705.7 27
91.0542 4953.4 17
93.0573 30329.8 106
93.0699 2433.2 8
94.0651 31782.4 111
95.0492 1307.1 4
95.0728 10733.9 37
96.0443 2711.6 9
96.0808 1419.5 4
97.0648 2727.7 9
98.0603 1435.5 5
106.0651 44988.8 158
107.0729 4530.1 15
107.0856 2406.7 8
108.0808 23320.5 81
109.0648 8706.6 30
109.0886 4384.9 15
110.0601 6272.6 22
111.0679 16915.9 59
112.0756 5215.6 18
118.0651 20326.3 71
119.0729 49007 172
120.0807 77830.3 273
121.0644 2429.2 8
121.0886 8166.2 28
122.0963 4286.5 15
124.0756 6984.9 24
126.0912 3819.4 13
134.0962 1356 4
136.0757 81017.4 284
137.0835 131233.5 460
138.0913 12447.9 43
141.091 76198.2 267
146.0963 1764.8 6
147.1041 1990.5 6
148.112 2316.7 8
152.107 5740.6 20
154.0862 65180.7 228
160.1122 2575.7 9
161.0831 1224 4
162.0912 1669.9 5
169.0736 1181.3 4
172.0966 3334.3 11
174.0919 2243.9 7
174.1276 5225.1 18
176.1068 4487.2 15
190.1226 9042.7 31
191.1304 2345.1 8
192.1023 2002.2 7
192.1382 11240.2 39
202.1225 3064.9 10
218.1175 18879.2 66
219.1253 7036.7 24
220.1331 89421.8 314
236.128 2628.5 9
237.1359 15513.1 54
254.1385 284417.8 999
338.1604 5582.4 19
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