ACCESSION: MSBNK-NaToxAq-NA003442
RECORD_TITLE: Lasiocarpine; LC-ESI-ITFT; MS2; CE: 100%; 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 100% (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-5900000000-b4ad0bad87983a170841
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0541 C4H7+ 1 55.0542 -1.44
59.0491 C3H7O+ 1 59.0491 -0.4
65.0385 C5H5+ 1 65.0386 -0.73
67.0417 C4H5N+ 1 67.0417 0.14
67.0543 C5H7+ 1 67.0542 0.67
68.0495 C4H6N+ 1 68.0495 0.59
69.0699 C5H9+ 1 69.0699 -0.24
77.0387 C6H5+ 1 77.0386 1.21
78.0339 C5H4N+ 1 78.0338 1.29
79.0543 C6H7+ 1 79.0542 0.91
80.0496 C5H6N+ 1 80.0495 0.98
81.0574 C5H7N+ 1 81.0573 1.3
81.0699 C6H9+ 1 81.0699 0.51
82.0653 C5H8N+ 1 82.0651 1.88
83.0492 C5H7O+ 1 83.0491 1.13
91.0543 C7H7+ 1 91.0542 0.88
92.0495 C6H6N+ 1 92.0495 0.8
93.0574 C6H7N+ 1 93.0573 0.61
93.07 C7H9+ 1 93.0699 0.91
94.0652 C6H8N+ 1 94.0651 0.84
95.0491 C6H7O+ 1 95.0491 0.08
96.0441 C5H6NO+ 1 96.0444 -2.51
96.0809 C6H10N+ 1 96.0808 1.38
103.0543 C8H7+ 1 103.0542 0.71
104.0495 C7H6N+ 1 104.0495 -0.15
105.0574 C7H7N+ 1 105.0573 0.81
106.0652 C7H8N+ 1 106.0651 0.88
107.0731 C7H9N+ 1 107.073 1.73
108.0809 C7H10N+ 1 108.0808 0.88
110.0601 C6H8NO+ 1 110.06 0.82
110.0968 C7H12N+ 1 110.0964 3.37
117.0574 C8H7N+ 1 117.0573 1.13
118.0652 C8H8N+ 1 118.0651 0.87
119.0731 C8H9N+ 1 119.073 1
120.0809 C8H10N+ 1 120.0808 0.88
121.0888 C8H11N+ 1 121.0886 1.95
136.076 C8H10NO+ 1 136.0757 2.53
138.0915 C8H12NO+ 1 138.0913 0.83
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
55.0541 4104.7 12
59.0491 10210 32
65.0385 5981.6 18
67.0417 2853.8 8
67.0543 5460.7 17
68.0495 12411.7 39
69.0699 1351.6 4
77.0387 30574 96
78.0339 1885.7 5
79.0543 11209.6 35
80.0496 63660.4 200
81.0574 3783.1 11
81.0699 4180.4 13
82.0653 5147.3 16
83.0492 4427 13
91.0543 57981.6 182
92.0495 28360.9 89
93.0574 14427.5 45
93.07 39805.1 125
94.0652 41074.2 129
95.0491 4208.2 13
96.0441 1417.8 4
96.0809 4225.8 13
103.0543 48635.5 153
104.0495 1706.1 5
105.0574 24350.8 76
106.0652 5387.8 16
107.0731 2402.4 7
108.0809 35774.9 112
110.0601 10909.2 34
110.0968 2136.7 6
117.0574 3464.5 10
118.0652 49396.4 155
119.0731 21840.1 68
120.0809 317167.6 999
121.0888 3488.9 10
136.076 1513 4
138.0915 14198.3 44
//
