ACCESSION: MSBNK-NaToxAq-NA003077
RECORD_TITLE: Lasiocarpine; LC-ESI-ITFT; MS2; CE: 75%; 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 75% (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-dde02874aaef136426b8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0542 C4H7+ 1 55.0542 -1.34
59.0491 C3H7O+ 1 59.0491 -1.24
67.0541 C5H7+ 1 67.0542 -1.42
68.0495 C4H6N+ 1 68.0495 -0.23
77.0386 C6H5+ 1 77.0386 0.87
79.0543 C6H7+ 1 79.0542 0.89
80.0495 C5H6N+ 1 80.0495 0.5
81.07 C6H9+ 1 81.0699 1.65
82.0652 C5H8N+ 1 82.0651 0.42
83.0491 C5H7O+ 1 83.0491 0.07
91.0543 C7H7+ 1 91.0542 0.28
92.0495 C6H6N+ 1 92.0495 0.8
93.0573 C6H7N+ 1 93.0573 -0.05
93.0699 C7H9+ 1 93.0699 0.49
94.0651 C6H8N+ 1 94.0651 0.25
95.0728 C6H9N+ 1 95.073 -1.45
96.0808 C6H10N+ 1 96.0808 0.39
97.065 C6H9O+ 1 97.0648 1.71
101.0598 C5H9O2+ 1 101.0597 0.61
103.0543 C8H7+ 1 103.0542 0.28
105.0573 C7H7N+ 1 105.0573 0.38
106.065 C7H8N+ 1 106.0651 -1.06
108.0808 C7H10N+ 1 108.0808 0.25
110.06 C6H8NO+ 1 110.06 -0.36
110.0964 C7H12N+ 1 110.0964 0.05
118.0652 C8H8N+ 1 118.0651 0.76
119.073 C8H9N+ 1 119.073 0.77
120.0808 C8H10N+ 1 120.0808 0.45
121.0886 C8H11N+ 1 121.0886 0.21
122.0968 C8H12N+ 1 122.0964 2.77
136.0759 C8H10NO+ 1 136.0757 1.39
138.0914 C8H12NO+ 1 138.0913 0.48
152.1065 C9H14NO+ 1 152.107 -3.2
156.102 C8H14NO2+ 1 156.1019 0.93
238.1443 C13H20NO3+ 1 238.1438 2.21
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
55.0542 5368.4 7
59.0491 11625.9 17
67.0541 3204.2 4
68.0495 8749.4 12
77.0386 9139.6 13
79.0543 8362.3 12
80.0495 25407.3 37
81.07 1589.4 2
82.0652 5798.4 8
83.0491 12099 17
91.0543 27813.3 41
92.0495 11572.2 17
93.0573 4070.4 6
93.0699 39554.2 58
94.0651 41375.2 61
95.0728 2843.6 4
96.0808 3363.1 4
97.065 3978.6 5
101.0598 1267.9 1
103.0543 34790.6 51
105.0573 10586.9 15
106.065 2641.2 3
108.0808 50049.5 73
110.06 5845 8
110.0964 2592.9 3
118.0652 28217.2 41
119.073 18138.9 26
120.0808 676723.9 999
121.0886 24104.4 35
122.0968 1547.6 2
136.0759 2731.8 4
138.0914 54088.2 79
152.1065 1203.6 1
156.102 5084.4 7
238.1443 3031.6 4
//
