ACCESSION: MSBNK-NaToxAq-NA003441
RECORD_TITLE: Lasiocarpine; LC-ESI-ITFT; MS2; CE: 95%; 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 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 95% (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$CHROMATOGRAPHY: RETENTION_TIME 7.418 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 412.2329
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-4900000000-20351907272505646805
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0541 C4H7+ 1 55.0542 -1.79
59.0491 C3H7O+ 1 59.0491 -1.5
65.0385 C5H5+ 1 65.0386 -0.73
67.0416 C4H5N+ 1 67.0417 -0.99
67.0542 C5H7+ 1 67.0542 -0.24
68.0495 C4H6N+ 1 68.0495 -0.08
69.0702 C5H9+ 1 69.0699 4.62
77.0386 C6H5+ 1 77.0386 0.31
78.0341 C5H4N+ 1 78.0338 3.34
79.0542 C6H7+ 1 79.0542 0.14
80.0495 C5H6N+ 1 80.0495 0.22
81.0574 C5H7N+ 1 81.0573 1.39
81.07 C6H9+ 1 81.0699 1.07
82.0652 C5H8N+ 1 82.0651 0.39
83.0492 C5H7O+ 1 83.0491 0.12
91.0543 C7H7+ 1 91.0542 0.3
92.0495 C6H6N+ 1 92.0495 -0.12
93.0573 C6H7N+ 1 93.0573 -0.05
93.0699 C7H9+ 1 93.0699 0.17
94.0651 C6H8N+ 1 94.0651 0.03
95.0491 C6H7O+ 1 95.0491 -0.56
95.0728 C6H9N+ 1 95.073 -1.58
96.0444 C5H6NO+ 1 96.0444 0.35
96.0807 C6H10N+ 1 96.0808 -0.77
97.065 C6H9O+ 1 97.0648 1.98
103.0542 C8H7+ 1 103.0542 0.04
104.0494 C7H6N+ 1 104.0495 -0.29
105.0573 C7H7N+ 1 105.0573 -0.21
106.0652 C7H8N+ 1 106.0651 0.59
107.0732 C7H9N+ 1 107.073 2.09
108.0808 C7H10N+ 1 108.0808 -0.04
110.0601 C6H8NO+ 1 110.06 0.4
110.0966 C7H12N+ 1 110.0964 1.57
117.0574 C8H7N+ 1 117.0573 0.93
118.0652 C8H8N+ 1 118.0651 0.29
119.073 C8H9N+ 1 119.073 0.36
120.0808 C8H10N+ 1 120.0808 0.05
121.0886 C8H11N+ 1 121.0886 0.18
122.0962 C8H12N+ 1 122.0964 -1.68
138.0913 C8H12NO+ 1 138.0913 -0.05
156.1022 C8H14NO2+ 1 156.1019 1.83
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
55.0541 4160 9
59.0491 12571 29
65.0385 4335.5 10
67.0416 2099 4
67.0542 6542.6 15
68.0495 14717.9 34
69.0702 1529 3
77.0386 28765.1 67
78.0341 1685.9 3
79.0542 14927.6 35
80.0495 58267.2 136
81.0574 3827.2 8
81.07 4105.1 9
82.0652 8347.8 19
83.0492 6255 14
91.0543 58130 136
92.0495 29413.5 69
93.0573 12991.5 30
93.0699 46071.4 108
94.0651 42261.7 99
95.0491 4587.4 10
95.0728 2288.1 5
96.0444 1597.4 3
96.0807 3428.6 8
97.065 1292 3
103.0542 55853.3 131
104.0494 2204.8 5
105.0573 25047.1 58
106.0652 5819 13
107.0732 1097.6 2
108.0808 41386.1 97
110.0601 9506.3 22
110.0966 1907.7 4
117.0574 2794 6
118.0652 53934.6 126
119.073 23227.7 54
120.0808 425538.4 999
121.0886 7194.6 16
122.0962 1166.9 2
138.0913 22262.2 52
156.1022 1171.9 2
//
