ACCESSION: MSBNK-NaToxAq-NA002692
RECORD_TITLE: Lasiocarpine; LC-ESI-ITFT; MS2; CE: 35%; R=15000; [M+H]+
DATE: 2020.02.21
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 2259
CH$NAME: Lasiocarpine
CH$NAME: [(7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2,3-dihydroxy-2-[(1S)-1-methoxyethyl]-3-methylbutanoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C21H33NO7
CH$EXACT_MASS: 411.2257
CH$SMILES: C/C=C(/C)\C(=O)O[C@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@H](C)OC)(C(C)(C)O)O
CH$IUPAC: InChI=1S/C21H33NO7/c1-7-13(2)18(23)29-16-9-11-22-10-8-15(17(16)22)12-28-19(24)21(26,14(3)27-6)20(4,5)25/h7-8,14,16-17,25-26H,9-12H2,1-6H3/b13-7-/t14-,16-,17+,21-/m0/s1
CH$LINK: CAS
303-34-4
CH$LINK: PUBCHEM
CID:5281735
CH$LINK: INCHIKEY
QHOZSLCIKHUPSU-LPLKQDONSA-N
CH$LINK: CHEMSPIDER
4445050
AC$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 35% (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$CHROMATOGRAPHY: RETENTION_TIME 7.434 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 412.2328
MS$FOCUSED_ION: PRECURSOR_M/Z 412.233
MS$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: splash10-00di-0941000000-b23a7b005299c34449fe
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0541 C4H7+ 1 55.0542 -1.42
59.049 C3H7O+ 1 59.0491 -1.83
83.0491 C5H7O+ 1 83.0491 0.1
89.0597 C4H9O2+ 1 89.0597 -0.44
93.07 C7H9+ 1 93.0699 0.84
94.0652 C6H8N+ 1 94.0651 1.18
97.0648 C6H9O+ 1 97.0648 -0.01
108.0809 C7H10N+ 1 108.0808 1.38
120.0808 C8H10N+ 1 120.0808 0.27
121.0889 C8H11N+ 1 121.0886 2.35
136.0757 C8H10NO+ 1 136.0757 -0.14
138.0913 C8H12NO+ 1 138.0913 -0.36
152.1068 C9H14NO+ 1 152.107 -0.96
156.1022 C8H14NO2+ 1 156.1019 1.83
157.0861 C8H13O3+ 1 157.0859 1.17
218.1179 C13H16NO2+ 1 218.1176 1.54
220.1333 C13H18NO2+ 1 220.1332 0.21
222.112 C12H16NO3+ 1 222.1125 -1.96
236.1281 C13H18NO3+ 1 236.1281 -0.11
238.1439 C13H20NO3+ 1 238.1438 0.34
252.1594 C14H22NO3+ 1 252.1594 -0.02
254.1387 C13H20NO4+ 1 254.1387 0.1
294.1708 C16H24NO4+ 1 294.17 2.65
312.1806 C16H26NO5+ 1 312.1805 0.02
322.1654 C17H24NO5+ 1 322.1649 1.42
336.1806 C18H26NO5+ 1 336.1805 0.3
394.2232 C21H32NO6+ 1 394.2224 1.87
412.2333 C21H34NO7+ 1 412.233 0.66
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
55.0541 3061.6 3
59.049 10865.8 10
83.0491 5264 5
89.0597 1516.2 1
93.07 1926.9 1
94.0652 2282 2
97.0648 3147.8 3
108.0809 2351.7 2
120.0808 986848.4 999
121.0889 4143.2 4
136.0757 2275.6 2
138.0913 22824 23
152.1068 1809.1 1
156.1022 1441.2 1
157.0861 2601.8 2
218.1179 2254.4 2
220.1333 386725.9 391
222.112 2798.8 2
236.1281 6833.3 6
238.1439 106017.1 107
252.1594 1519.8 1
254.1387 14581.9 14
294.1708 2075.3 2
312.1806 4596.7 4
322.1654 11031.2 11
336.1806 198219.3 200
394.2232 5422.5 5
412.2333 35354.9 35
//
