ACCESSION: MSBNK-NaToxAq-NA003078
RECORD_TITLE: Lasiocarpine; LC-ESI-ITFT; MS2; CE: 80%; 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 80% (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$CHROMATOGRAPHY: RETENTION_TIME 7.424 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 412.2327
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-2900000000-2b94dbf370fada8c1ce8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0541 C4H7+ 1 55.0542 -1.68
59.049 C3H7O+ 1 59.0491 -1.7
67.0543 C5H7+ 1 67.0542 1.42
68.0495 C4H6N+ 1 68.0495 -0.01
69.07 C5H9+ 1 69.0699 1.4
77.0386 C6H5+ 1 77.0386 0.17
79.0543 C6H7+ 1 79.0542 0.5
80.0495 C5H6N+ 1 80.0495 0.69
81.0701 C6H9+ 1 81.0699 2.87
82.0652 C5H8N+ 1 82.0651 0.97
83.0492 C5H7O+ 1 83.0491 0.35
91.0543 C7H7+ 1 91.0542 0.62
92.0495 C6H6N+ 1 92.0495 0.22
93.0573 C6H7N+ 1 93.0573 0.52
93.0699 C7H9+ 1 93.0699 0.57
94.0652 C6H8N+ 1 94.0651 0.41
95.073 C6H9N+ 1 95.073 1.04
96.0806 C6H10N+ 1 96.0808 -1.6
97.0649 C6H9O+ 1 97.0648 1
103.0542 C8H7+ 1 103.0542 0.2
105.0573 C7H7N+ 1 105.0573 0.16
106.0652 C7H8N+ 1 106.0651 0.67
108.0808 C7H10N+ 1 108.0808 0.39
110.06 C6H8NO+ 1 110.06 -0.01
110.0967 C7H12N+ 1 110.0964 2.27
118.0652 C8H8N+ 1 118.0651 0.76
119.0731 C8H9N+ 1 119.073 1.09
120.0808 C8H10N+ 1 120.0808 0.45
121.0886 C8H11N+ 1 121.0886 -0.05
122.0966 C8H12N+ 1 122.0964 1.53
138.0914 C8H12NO+ 1 138.0913 0.59
156.1019 C8H14NO2+ 1 156.1019 -0.05
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
55.0541 3961.8 8
59.049 8521.2 17
67.0543 1565.7 3
68.0495 7348.2 15
69.07 1374.8 2
77.0386 11337.5 23
79.0543 7021.5 14
80.0495 24778.6 50
81.0701 1950.7 4
82.0652 4052.3 8
83.0492 8163.3 16
91.0543 27423.8 56
92.0495 10396.4 21
93.0573 4973.3 10
93.0699 30519.5 62
94.0652 31961.7 65
95.073 2105 4
96.0806 2804.1 5
97.0649 2828.4 5
103.0542 31400.7 64
105.0573 10235.8 21
106.0652 3078.1 6
108.0808 36704.4 75
110.06 5254.9 10
110.0967 2554.6 5
118.0652 24405.2 50
119.0731 16966.8 34
120.0808 486266.1 999
121.0886 15113.9 31
122.0966 1721.7 3
138.0914 35910.6 73
156.1019 2457.8 5
//
