ACCESSION: MSBNK-NaToxAq-NA003250
RECORD_TITLE: Lasiocarpine N-oxide; LC-ESI-ITFT; MS2; CE: 65%; 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 2306
CH$NAME: Lasiocarpine N-oxide
CH$NAME: [(7S,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-methoxyethyl]-3-methylbutanoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C21H33NO8
CH$EXACT_MASS: 427.2206
CH$SMILES: C/C=C(/C)\C(=O)O[C@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@@]([C@H](C)OC)(C(C)(C)O)O)[O-]
CH$IUPAC: InChI=1S/C21H33NO8/c1-7-13(2)18(23)30-16-9-11-22(27)10-8-15(17(16)22)12-29-19(24)21(26,14(3)28-6)20(4,5)25/h7-8,14,16-17,25-26H,9-12H2,1-6H3/b13-7-/t14-,16-,17+,21-,22?/m0/s1
CH$LINK: PUBCHEM
CID:5458800
CH$LINK: INCHIKEY
AABILZKQMVKFHP-LRBDFNDQSA-N
CH$LINK: CHEMSPIDER
4572693
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$MASS_SPECTROMETRY: COLLISION_ENERGY 65% (nominal)
AC$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 7.965 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 428.2271
MS$FOCUSED_ION: PRECURSOR_M/Z 428.2279
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$SPLASH: splash10-000l-3900000000-b246ddc714a733b58a2f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0541 C4H7+ 1 55.0542 -2.65
59.049 C3H7O+ 1 59.0491 -2.73
67.0541 C5H7+ 1 67.0542 -1.2
68.0495 C4H6N+ 1 68.0495 -0.23
79.0542 C6H7+ 1 79.0542 -0.08
80.0495 C5H6N+ 1 80.0495 -0.16
81.0573 C5H7N+ 1 81.0573 0.08
81.0698 C6H9+ 1 81.0699 -0.52
82.0412 C5H6O+ 1 82.0413 -1.09
82.0652 C5H8N+ 1 82.0651 0.6
83.0491 C5H7O+ 1 83.0491 -0.39
84.0444 C4H6NO+ 1 84.0444 -0.03
91.0542 C7H7+ 1 91.0542 -0.05
92.0495 C6H6N+ 1 92.0495 0.55
93.0573 C6H7N+ 1 93.0573 -0.3
94.0651 C6H8N+ 1 94.0651 -0.56
95.0729 C6H9N+ 1 95.073 -0.16
96.0446 C5H6NO+ 1 96.0444 1.83
96.0808 C6H10N+ 1 96.0808 0.15
97.0648 C6H9O+ 1 97.0648 -0.1
98.0602 C5H8NO+ 1 98.06 1.72
106.0651 C7H8N+ 1 106.0651 -0.41
107.073 C7H9N+ 1 107.073 0.24
107.0855 C8H11+ 1 107.0855 -0.64
108.0807 C7H10N+ 1 108.0808 -0.6
109.0647 C7H9O+ 1 109.0648 -0.82
109.0884 C7H11N+ 1 109.0886 -1.57
110.0601 C6H8NO+ 1 110.06 0.2
111.0678 C6H9NO+ 1 111.0679 -0.55
112.0755 C6H10NO+ 1 112.0757 -1.49
118.0651 C8H8N+ 1 118.0651 -0.4
119.0729 C8H9N+ 1 119.073 -0.39
120.0807 C8H10N+ 1 120.0808 -0.56
121.0886 C8H11N+ 1 121.0886 -0.3
122.0595 C7H8NO+ 1 122.06 -4.4
122.0964 C8H12N+ 1 122.0964 -0.29
124.0756 C7H10NO+ 1 124.0757 -0.51
126.0913 C7H12NO+ 1 126.0913 -0.13
134.0961 C9H12N+ 1 134.0964 -2.18
136.0757 C8H10NO+ 1 136.0757 -0.29
137.0834 C8H11NO+ 1 137.0835 -0.63
138.0912 C8H12NO+ 1 138.0913 -1.07
141.0909 C8H13O2+ 1 141.091 -0.7
148.1118 C10H14N+ 1 148.1121 -2.07
152.1069 C9H14NO+ 1 152.107 -0.49
154.0862 C8H12NO2+ 1 154.0863 -0.24
155.0939 C8H13NO2+ 1 155.0941 -1.03
156.102 C8H14NO2+ 1 156.1019 0.53
172.0968 C8H14NO3+ 1 172.0968 -0.3
190.1222 C12H16NO+ 1 190.1226 -2.38
192.1379 C12H18NO+ 1 192.1383 -2.11
218.1176 C13H16NO2+ 1 218.1176 0.08
220.133 C13H18NO2+ 1 220.1332 -0.76
237.1369 C13H19NO3+ 1 237.1359 4.15
254.1385 C13H20NO4+ 1 254.1387 -0.66
256.1179 C12H18NO5+ 1 256.1179 -0.18
270.1333 C13H20NO5+ 1 270.1336 -1.08
328.1758 C16H26NO6+ 1 328.1755 1.04
338.1597 C17H24NO6+ 1 338.1598 -0.27
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
55.0541 24657.5 109
59.049 7766.4 34
67.0541 2229.6 9
68.0495 8462.4 37
79.0542 6932.6 30
80.0495 35783.3 159
81.0573 4686.6 20
81.0698 17546.4 78
82.0412 1874.6 8
82.0652 6709.8 29
83.0491 58858.3 262
84.0444 9715.2 43
91.0542 6108.6 27
92.0495 3335.2 14
93.0573 108438.2 482
94.0651 204891.1 912
95.0729 6559.6 29
96.0446 2260.2 10
96.0808 5049.8 22
97.0648 5186.3 23
98.0602 1891.1 8
106.0651 169075 752
107.073 3913.4 17
107.0855 3330.5 14
108.0807 51784.2 230
109.0647 9109.1 40
109.0884 3625 16
110.0601 6352.6 28
111.0678 119591.4 532
112.0755 3027.5 13
118.0651 45863.5 204
119.0729 224408.7 999
120.0807 178437 794
121.0886 24916.8 110
122.0595 2240.1 9
122.0964 4197.1 18
124.0756 11859.3 52
126.0913 2452.1 10
134.0961 2545.9 11
136.0757 162904.7 725
137.0834 194390.1 865
138.0912 152687.1 679
141.0909 20186.5 89
148.1118 1762.4 7
152.1069 3589.1 15
154.0862 40744.6 181
155.0939 11734.1 52
156.102 3386.3 15
172.0968 83779.9 372
190.1222 3168.6 14
192.1379 1407.9 6
218.1176 3458.6 15
220.133 7418.1 33
237.1369 1690.2 7
254.1385 97234.1 432
256.1179 5446.1 24
270.1333 2122.5 9
328.1758 2103.2 9
338.1597 1961.1 8
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