ACCESSION: MSBNK-NaToxAq-NA003074
RECORD_TITLE: Lasiocarpine; LC-ESI-ITFT; MS2; CE: 60%; 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 60% (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-1900000000-d082f45fa8a27f5c2250
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0541 C4H7+ 1 55.0542 -1.61
59.0491 C3H7O+ 1 59.0491 -1.5
68.0494 C4H6N+ 1 68.0495 -0.9
69.0699 C5H9+ 1 69.0699 0.18
71.0492 C4H7O+ 1 71.0491 0.52
77.0386 C6H5+ 1 77.0386 0.47
79.0542 C6H7+ 1 79.0542 0.12
80.0495 C5H6N+ 1 80.0495 0.03
81.07 C6H9+ 1 81.0699 1.37
82.0652 C5H8N+ 1 82.0651 0.88
83.0491 C5H7O+ 1 83.0491 -0.11
91.0542 C7H7+ 1 91.0542 -0.3
92.0494 C6H6N+ 1 92.0495 -0.44
93.0699 C7H9+ 1 93.0699 0.16
94.0651 C6H8N+ 1 94.0651 0.09
95.0729 C6H9N+ 1 95.073 -1.05
96.081 C6H10N+ 1 96.0808 2.13
97.0648 C6H9O+ 1 97.0648 0.21
101.0598 C5H9O2+ 1 101.0597 1.29
103.0542 C8H7+ 1 103.0542 0.2
105.0574 C7H7N+ 1 105.0573 0.53
106.0653 C7H8N+ 1 106.0651 1.96
108.0808 C7H10N+ 1 108.0808 0.03
110.06 C6H8NO+ 1 110.06 -0.5
110.0966 C7H12N+ 1 110.0964 1.16
118.0651 C8H8N+ 1 118.0651 0.18
119.073 C8H9N+ 1 119.073 0.64
120.0808 C8H10N+ 1 120.0808 0.07
121.0886 C8H11N+ 1 121.0886 0.33
122.0965 C8H12N+ 1 122.0964 0.28
136.0756 C8H10NO+ 1 136.0757 -0.52
138.0913 C8H12NO+ 1 138.0913 -0.07
152.1069 C9H14NO+ 1 152.107 -0.29
156.1019 C8H14NO2+ 1 156.1019 0.05
168.1017 C9H14NO2+ 1 168.1019 -1.36
220.1335 C13H18NO2+ 1 220.1332 1.18
238.1438 C13H20NO3+ 1 238.1438 0.29
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
55.0541 9521.9 8
59.0491 16647.3 14
68.0494 5006 4
69.0699 1562.2 1
71.0492 1236.4 1
77.0386 3307.3 2
79.0542 4181.3 3
80.0495 11285.8 10
81.07 1700.7 1
82.0652 3063.5 2
83.0491 17233.9 15
91.0542 13203.6 11
92.0494 4242.6 3
93.0699 28594.8 25
94.0651 43653 39
95.0729 2645.8 2
96.081 2174.1 1
97.0648 8711.1 7
101.0598 2264 2
103.0542 21395.2 19
105.0574 3849.7 3
106.0653 1452.6 1
108.0808 39559.8 35
110.06 2910.8 2
110.0966 1434.6 1
118.0651 14021.2 12
119.073 10477.6 9
120.0808 1112531.6 999
121.0886 45953.1 41
122.0965 2339.6 2
136.0756 2659.7 2
138.0913 112723.4 101
152.1069 2131.6 1
156.1019 10861 9
168.1017 2467.5 2
220.1335 3972.6 3
238.1438 32854.3 29
//
