ACCESSION: MSBNK-NaToxAq-NA003440
RECORD_TITLE: Lasiocarpine; LC-ESI-ITFT; MS2; CE: 90%; 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 90% (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-fa99dc94c558a247555e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0541 C4H7+ 1 55.0542 -2.48
59.0491 C3H7O+ 1 59.0491 -1.37
65.0386 C5H5+ 1 65.0386 -0.26
67.0416 C4H5N+ 1 67.0417 -0.31
67.0542 C5H7+ 1 67.0542 -0.92
68.0495 C4H6N+ 1 68.0495 -0.31
69.0698 C5H9+ 1 69.0699 -0.46
77.0386 C6H5+ 1 77.0386 0.12
79.0542 C6H7+ 1 79.0542 0.14
80.0495 C5H6N+ 1 80.0495 -0.16
81.0572 C5H7N+ 1 81.0573 -0.87
81.0699 C6H9+ 1 81.0699 0.23
82.0651 C5H8N+ 1 82.0651 0.02
83.0492 C5H7O+ 1 83.0491 0.3
91.0542 C7H7+ 1 91.0542 -0.21
92.0495 C6H6N+ 1 92.0495 -0.2
93.0573 C6H7N+ 1 93.0573 0.04
93.0699 C7H9+ 1 93.0699 0.01
94.0651 C6H8N+ 1 94.0651 -0.3
95.0491 C6H7O+ 1 95.0491 -0.72
95.0728 C6H9N+ 1 95.073 -1.26
96.0442 C5H6NO+ 1 96.0444 -2.03
96.0808 C6H10N+ 1 96.0808 0.5
97.0647 C6H9O+ 1 97.0648 -0.93
103.0542 C8H7+ 1 103.0542 -0.4
105.0573 C7H7N+ 1 105.0573 -0.36
106.0651 C7H8N+ 1 106.0651 0.01
108.0808 C7H10N+ 1 108.0808 -0.11
110.06 C6H8NO+ 1 110.06 -0.08
110.0963 C7H12N+ 1 110.0964 -0.72
118.0651 C8H8N+ 1 118.0651 0.09
119.073 C8H9N+ 1 119.073 0.04
120.0808 C8H10N+ 1 120.0808 -0.2
121.0887 C8H11N+ 1 121.0886 1.19
122.0964 C8H12N+ 1 122.0964 -0.06
136.0761 C8H10NO+ 1 136.0757 2.87
138.0913 C8H12NO+ 1 138.0913 -0.27
156.1022 C8H14NO2+ 1 156.1019 2.03
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
55.0541 5658.5 10
59.0491 12471.8 22
65.0386 4289.7 7
67.0416 1859.9 3
67.0542 6898 12
68.0495 13752.7 25
69.0698 1137.4 2
77.0386 31946.3 58
79.0542 14767.6 27
80.0495 62283.5 114
81.0572 3356.9 6
81.0699 4758.3 8
82.0651 10453.2 19
83.0492 8224.7 15
91.0542 59936.9 110
92.0495 28237.3 51
93.0573 12066.2 22
93.0699 55478.5 101
94.0651 52278.4 96
95.0491 4240.5 7
95.0728 3503.4 6
96.0442 1502.8 2
96.0808 4270.9 7
97.0647 2033.4 3
103.0542 60062.5 110
105.0573 24730.1 45
106.0651 6817.4 12
108.0808 55177.7 101
110.06 11086 20
110.0963 2784.1 5
118.0651 50647.4 93
119.073 27297.4 50
120.0808 543977.8 999
121.0887 11046.1 20
122.0964 1910.3 3
136.0761 1937.7 3
138.0913 33253.1 61
156.1022 1760.4 3
//
