ACCESSION: MSBNK-NaToxAq-NA003443
RECORD_TITLE: Lasiocarpine; LC-ESI-ITFT; MS2; CE: 105%; 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 105% (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-6900000000-9bac0327e3e4eaa3527a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0542 C4H7+ 1 55.0542 -1.1
59.0491 C3H7O+ 1 59.0491 -0.72
65.0386 C5H5+ 1 65.0386 -0.14
67.0415 C4H5N+ 1 67.0417 -2.59
67.0543 C5H7+ 1 67.0542 0.9
68.0495 C4H6N+ 1 68.0495 0.48
77.0386 C6H5+ 1 77.0386 0.51
78.034 C5H4N+ 1 78.0338 1.68
79.0543 C6H7+ 1 79.0542 0.52
80.0495 C5H6N+ 1 80.0495 0.6
81.0573 C5H7N+ 1 81.0573 -0.11
81.0699 C6H9+ 1 81.0699 0.51
82.0651 C5H8N+ 1 82.0651 -0.36
83.0492 C5H7O+ 1 83.0491 1.22
91.0543 C7H7+ 1 91.0542 0.47
92.0495 C6H6N+ 1 92.0495 0.3
93.0573 C6H7N+ 1 93.0573 0.36
93.0699 C7H9+ 1 93.0699 0.66
94.0652 C6H8N+ 1 94.0651 0.35
95.0492 C6H7O+ 1 95.0491 0.49
96.0445 C5H6NO+ 1 96.0444 0.83
96.0808 C6H10N+ 1 96.0808 0.58
103.0543 C8H7+ 1 103.0542 0.41
104.0494 C7H6N+ 1 104.0495 -1.1
105.0573 C7H7N+ 1 105.0573 0.44
106.0652 C7H8N+ 1 106.0651 0.95
108.0808 C7H10N+ 1 108.0808 0.31
110.0601 C6H8NO+ 1 110.06 0.47
117.0576 C8H7N+ 1 117.0573 2.56
118.0652 C8H8N+ 1 118.0651 0.55
119.073 C8H9N+ 1 119.073 0.74
120.0808 C8H10N+ 1 120.0808 0.49
121.0887 C8H11N+ 1 121.0886 1.19
136.076 C8H10NO+ 1 136.0757 1.97
138.0913 C8H12NO+ 1 138.0913 -0.38
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
55.0542 2647.3 12
59.0491 6230.3 28
65.0386 5760.8 26
67.0415 2101.1 9
67.0543 6674.4 30
68.0495 10243.2 46
77.0386 25558.9 117
78.034 1948.7 8
79.0543 10374.4 47
80.0495 53194.1 243
81.0573 2920.6 13
81.0699 2830.6 12
82.0651 6070.2 27
83.0492 3585 16
91.0543 48852.3 223
92.0495 20500.5 93
93.0573 12578 57
93.0699 26057.5 119
94.0652 28099.6 128
95.0492 3281.3 15
96.0445 1827.7 8
96.0808 1676.8 7
103.0543 36153.8 165
104.0494 1588.7 7
105.0573 20248.5 92
106.0652 4927.8 22
108.0808 21400.8 98
110.0601 7369.2 33
117.0576 1857.3 8
118.0652 42575.8 195
119.073 15960.2 73
120.0808 217924.1 999
121.0887 2643.4 12
136.076 1299.6 5
138.0913 7207.5 33
//
