ACCESSION: MSBNK-NaToxAq-NA002694
RECORD_TITLE: Lasiocarpine; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [M+H]+
DATE: 2020.02.21
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 45% (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$CHROMATOGRAPHY: RETENTION_TIME 7.434 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 412.2328
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-0910000000-3296c5b5eff0b17586da
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.054 C4H7+ 1 55.0542 -3.43
59.049 C3H7O+ 1 59.0491 -2.61
80.0495 C5H6N+ 1 80.0495 0.82
83.0492 C5H7O+ 1 83.0491 0.38
89.0599 C4H9O2+ 1 89.0597 1.79
93.0699 C7H9+ 1 93.0699 0.19
94.0651 C6H8N+ 1 94.0651 -0.36
97.0647 C6H9O+ 1 97.0648 -0.79
103.0543 C8H7+ 1 103.0542 0.29
108.0808 C7H10N+ 1 108.0808 -0.1
118.0651 C8H8N+ 1 118.0651 -0.58
119.0728 C8H9N+ 1 119.073 -1.21
120.0807 C8H10N+ 1 120.0808 -0.31
121.0885 C8H11N+ 1 121.0886 -0.43
122.0963 C8H12N+ 1 122.0964 -1.3
136.0758 C8H10NO+ 1 136.0757 0.53
138.0913 C8H12NO+ 1 138.0913 -0.36
152.1069 C9H14NO+ 1 152.107 -0.56
156.102 C8H14NO2+ 1 156.1019 0.56
157.0861 C8H13O3+ 1 157.0859 0.87
218.1166 C13H16NO2+ 1 218.1176 -4.33
220.1332 C13H18NO2+ 1 220.1332 -0.21
221.1409 C13H19NO2+ 1 221.141 -0.49
222.1128 C12H16NO3+ 1 222.1125 1.68
236.128 C13H18NO3+ 1 236.1281 -0.63
238.1437 C13H20NO3+ 1 238.1438 -0.17
252.1598 C14H22NO3+ 1 252.1594 1.32
254.1384 C13H20NO4+ 1 254.1387 -1.16
322.1659 C17H24NO5+ 1 322.1649 3.22
336.1806 C18H26NO5+ 1 336.1805 0.11
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
55.054 5533 4
59.049 15430 13
80.0495 2435.7 2
83.0492 10609.7 9
89.0599 2056.9 1
93.0699 4420 3
94.0651 13343.8 11
97.0647 5557.6 4
103.0543 2757.1 2
108.0808 9742.1 8
118.0651 2540.7 2
119.0728 2178.5 1
120.0807 1118685.1 999
121.0885 20338.2 18
122.0963 1124.3 1
136.0758 2771.5 2
138.0913 57365.3 51
152.1069 2005.9 1
156.102 6292.9 5
157.0861 1493.4 1
218.1166 1497.8 1
220.1332 82383.6 73
221.1409 15401.8 13
222.1128 2583.6 2
236.128 6339 5
238.1437 98459.2 87
252.1598 1905.5 1
254.1384 7234.4 6
322.1659 4115.5 3
336.1806 36116.3 32
//
