ACCESSION: MSBNK-NaToxAq-NA002695
RECORD_TITLE: Lasiocarpine; LC-ESI-ITFT; MS2; CE: 50%; 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 50% (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-0900000000-5e8d1d39c1354599546b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0541 C4H7+ 1 55.0542 -2.6
59.049 C3H7O+ 1 59.0491 -2.09
68.0495 C4H6N+ 1 68.0495 0.5
79.0543 C6H7+ 1 79.0542 1
80.0494 C5H6N+ 1 80.0495 -0.51
83.0492 C5H7O+ 1 83.0491 0.38
89.0598 C4H9O2+ 1 89.0597 1.19
91.0543 C7H7+ 1 91.0542 0.48
92.0494 C6H6N+ 1 92.0495 -0.34
93.0699 C7H9+ 1 93.0699 0.52
94.0652 C6H8N+ 1 94.0651 0.53
97.0648 C6H9O+ 1 97.0648 -0.4
103.0543 C8H7+ 1 103.0542 0.36
108.0809 C7H10N+ 1 108.0808 0.82
118.0651 C8H8N+ 1 118.0651 -0.26
119.0731 C8H9N+ 1 119.073 1.61
120.0808 C8H10N+ 1 120.0808 0.33
121.0886 C8H11N+ 1 121.0886 -0.05
122.0965 C8H12N+ 1 122.0964 0.39
136.0757 C8H10NO+ 1 136.0757 -0.14
138.0914 C8H12NO+ 1 138.0913 0.19
152.1068 C9H14NO+ 1 152.107 -1.46
156.102 C8H14NO2+ 1 156.1019 0.36
220.1333 C13H18NO2+ 1 220.1332 0.48
221.1413 C13H19NO2+ 1 221.141 1.1
222.1118 C12H16NO3+ 1 222.1125 -3.2
236.1284 C13H18NO3+ 1 236.1281 0.99
238.1439 C13H20NO3+ 1 238.1438 0.54
254.139 C13H20NO4+ 1 254.1387 1.3
336.181 C18H26NO5+ 1 336.1805 1.38
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
55.0541 6940.7 7
59.049 13011.5 13
68.0495 1413.5 1
79.0543 1807.4 1
80.0494 2324.8 2
83.0492 11522.9 11
89.0598 1107.1 1
91.0543 2590 2
92.0494 1367.7 1
93.0699 9106.4 9
94.0652 17673.6 18
97.0648 6153.3 6
103.0543 5150.7 5
108.0809 14072.5 14
118.0651 4115.5 4
119.0731 2161.5 2
120.0808 963088.8 999
121.0886 28457.4 29
122.0965 2183 2
136.0757 2703.1 2
138.0914 63693.3 66
152.1068 2820.7 2
156.102 6540.2 6
220.1333 29416.7 30
221.1413 8613.6 8
222.1118 2113.7 2
236.1284 4994.4 5
238.1439 62878.3 65
254.139 3270.5 3
336.181 7626.8 7
//
