ACCESSION: MSBNK-NaToxAq-NA003076
RECORD_TITLE: Lasiocarpine; LC-ESI-ITFT; MS2; CE: 70%; 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 70% (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-1900000000-4714db1895d90b3e2515
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0541 C4H7+ 1 55.0542 -2.24
59.049 C3H7O+ 1 59.0491 -1.89
67.0542 C5H7+ 1 67.0542 0.05
68.0494 C4H6N+ 1 68.0495 -0.68
69.0698 C5H9+ 1 69.0699 -1.7
71.049 C4H7O+ 1 71.0491 -1.52
77.0386 C6H5+ 1 77.0386 -0.03
79.0542 C6H7+ 1 79.0542 0.12
80.0495 C5H6N+ 1 80.0495 0.12
81.07 C6H9+ 1 81.0699 1.55
82.0652 C5H8N+ 1 82.0651 1.16
83.0491 C5H7O+ 1 83.0491 -0.3
91.0542 C7H7+ 1 91.0542 0.03
92.0494 C6H6N+ 1 92.0495 -0.36
93.0574 C6H7N+ 1 93.0573 1.51
93.0699 C7H9+ 1 93.0699 0.25
94.0651 C6H8N+ 1 94.0651 0.09
95.073 C6H9N+ 1 95.073 0
96.0807 C6H10N+ 1 96.0808 -0.96
97.0647 C6H9O+ 1 97.0648 -0.49
101.0596 C5H9O2+ 1 101.0597 -1.35
103.0542 C8H7+ 1 103.0542 -0.02
105.0572 C7H7N+ 1 105.0573 -0.63
106.0652 C7H8N+ 1 106.0651 0.45
108.0808 C7H10N+ 1 108.0808 0.1
110.06 C6H8NO+ 1 110.06 -0.22
110.0965 C7H12N+ 1 110.0964 0.81
118.0652 C8H8N+ 1 118.0651 0.24
119.073 C8H9N+ 1 119.073 0.7
120.0808 C8H10N+ 1 120.0808 0.01
121.0886 C8H11N+ 1 121.0886 -0.17
122.0966 C8H12N+ 1 122.0964 1.09
136.0754 C8H10NO+ 1 136.0757 -1.86
138.0913 C8H12NO+ 1 138.0913 -0.07
152.1072 C9H14NO+ 1 152.107 1.52
156.1019 C8H14NO2+ 1 156.1019 -0.05
168.1022 C9H14NO2+ 1 168.1019 2
238.1438 C13H20NO3+ 1 238.1438 0.03
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
55.0541 6041.1 7
59.049 14175.5 16
67.0542 1838.2 2
68.0494 9086.3 10
69.0698 2024.6 2
71.049 852.4 1
77.0386 9366.9 11
79.0542 7461.8 8
80.0495 21998.6 26
81.07 1642.8 1
82.0652 5352.7 6
83.0491 14901.6 17
91.0542 24980.2 29
92.0494 9277.4 11
93.0574 2660.8 3
93.0699 43066.7 51
94.0651 48025.4 57
95.073 3861 4
96.0807 4417.3 5
97.0647 6247.3 7
101.0596 2126.3 2
103.0542 36163.1 42
105.0572 7966.9 9
106.0652 4033.6 4
108.0808 50264.1 59
110.06 4189.5 4
110.0965 2247.9 2
118.0652 26012.1 30
119.073 16029.4 19
120.0808 841551.3 999
121.0886 29734.1 35
122.0966 2510.9 2
136.0754 2658.4 3
138.0913 78578.8 93
152.1072 1781.8 2
156.1019 7508.7 8
168.1022 1132 1
238.1438 6749.2 8
//
