ACCESSION: MSBNK-NaToxAq-NA002696
RECORD_TITLE: Lasiocarpine; LC-ESI-ITFT; MS2; CE: 55%; 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 55% (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-0900000000-5eed60d297ba55a990a6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0541 C4H7+ 1 55.0542 -2.25
59.049 C3H7O+ 1 59.0491 -1.7
68.0496 C4H6N+ 1 68.0495 1.62
79.0542 C6H7+ 1 79.0542 0.22
80.0496 C5H6N+ 1 80.0495 1.11
83.0492 C5H7O+ 1 83.0491 0.65
89.0596 C4H9O2+ 1 89.0597 -0.87
91.0542 C7H7+ 1 91.0542 0.06
92.0492 C6H6N+ 1 92.0495 -2.5
93.0699 C7H9+ 1 93.0699 0.27
94.0652 C6H8N+ 1 94.0651 0.37
97.0647 C6H9O+ 1 97.0648 -0.79
103.0543 C8H7+ 1 103.0542 0.73
108.0808 C7H10N+ 1 108.0808 0.39
118.0652 C8H8N+ 1 118.0651 0.58
119.0729 C8H9N+ 1 119.073 -0.57
120.0808 C8H10N+ 1 120.0808 0.27
121.0886 C8H11N+ 1 121.0886 0.08
122.0965 C8H12N+ 1 122.0964 0.83
136.0754 C8H10NO+ 1 136.0757 -2.16
138.0914 C8H12NO+ 1 138.0913 0.3
156.1018 C8H14NO2+ 1 156.1019 -0.71
220.1332 C13H18NO2+ 1 220.1332 -0.21
221.141 C13H19NO2+ 1 221.141 -0.35
236.1282 C13H18NO3+ 1 236.1281 0.53
238.1439 C13H20NO3+ 1 238.1438 0.47
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
55.0541 4917.9 6
59.049 10190.5 14
68.0496 1536.5 2
79.0542 1402.6 1
80.0496 3760.8 5
83.0492 10629.1 14
89.0596 1051.8 1
91.0542 4826.8 6
92.0492 1194.3 1
93.0699 11888.6 16
94.0652 20892.6 28
97.0647 5686.6 7
103.0543 6979 9
108.0808 18423.9 25
118.0652 6853.2 9
119.0729 4889.5 6
120.0808 723682 999
121.0886 29869.8 41
122.0965 1786.9 2
136.0754 1525.5 2
138.0914 52771.1 72
156.1018 5340 7
220.1332 7727.8 10
221.141 3406.4 4
236.1282 1841.6 2
238.1439 32295.3 44
//
