ACCESSION: MSBNK-NaToxAq-NA003075
RECORD_TITLE: Lasiocarpine; LC-ESI-ITFT; MS2; CE: 65%; 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 65% (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-1900000000-948ada635754904325f8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0541 C4H7+ 1 55.0542 -2.51
59.049 C3H7O+ 1 59.0491 -2.21
67.0544 C5H7+ 1 67.0542 2.1
68.0494 C4H6N+ 1 68.0495 -1.35
69.0699 C5H9+ 1 69.0699 -0.15
71.049 C4H7O+ 1 71.0491 -1.42
77.0385 C6H5+ 1 77.0386 -0.42
79.0542 C6H7+ 1 79.0542 0.12
80.0495 C5H6N+ 1 80.0495 0.03
82.0652 C5H8N+ 1 82.0651 0.51
83.0491 C5H7O+ 1 83.0491 -0.21
91.0542 C7H7+ 1 91.0542 -0.39
92.0494 C6H6N+ 1 92.0495 -0.77
93.0572 C6H7N+ 1 93.0573 -0.62
93.0699 C7H9+ 1 93.0699 -0.25
94.0651 C6H8N+ 1 94.0651 -0.24
95.0729 C6H9N+ 1 95.073 -0.97
96.0808 C6H10N+ 1 96.0808 -0.09
97.0647 C6H9O+ 1 97.0648 -0.89
101.0596 C5H9O2+ 1 101.0597 -1.43
103.0542 C8H7+ 1 103.0542 -0.46
105.0572 C7H7N+ 1 105.0573 -0.56
106.0651 C7H8N+ 1 106.0651 -0.12
108.0807 C7H10N+ 1 108.0808 -0.46
110.0599 C6H8NO+ 1 110.06 -1.19
118.0651 C8H8N+ 1 118.0651 -0.14
119.073 C8H9N+ 1 119.073 0.32
120.0807 C8H10N+ 1 120.0808 -0.44
121.0885 C8H11N+ 1 121.0886 -0.61
122.0964 C8H12N+ 1 122.0964 -0.54
136.0758 C8H10NO+ 1 136.0757 0.72
138.0913 C8H12NO+ 1 138.0913 -0.63
152.1063 C9H14NO+ 1 152.107 -4.7
156.1019 C8H14NO2+ 1 156.1019 -0.35
168.1018 C9H14NO2+ 1 168.1019 -0.91
220.1327 C13H18NO2+ 1 220.1332 -2.29
238.1436 C13H20NO3+ 1 238.1438 -0.86
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
55.0541 8276.6 8
59.049 14703.8 14
67.0544 1431.6 1
68.0494 6300.1 6
69.0699 3245.5 3
71.049 1143.6 1
77.0385 5440.4 5
79.0542 6107.4 6
80.0495 18286 18
82.0652 5095.7 5
83.0491 16041.1 16
91.0542 19231.9 19
92.0494 6673.6 6
93.0572 2906.1 2
93.0699 34499.5 34
94.0651 46734.1 46
95.0729 3544.9 3
96.0808 2217.5 2
97.0647 7569.2 7
101.0596 2023.3 2
103.0542 29438 29
105.0572 5856.1 5
106.0651 3063.6 3
108.0807 51310.3 51
110.0599 3643 3
118.0651 19999.2 20
119.073 13268.3 13
120.0807 996392.5 999
121.0885 38429.4 38
122.0964 1590.6 1
136.0758 3587.6 3
138.0913 91136 91
152.1063 1539.7 1
156.1019 8440.2 8
168.1018 2173.3 2
220.1327 1779.7 1
238.1436 14882.1 14
//
