ACCESSION: MSBNK-NaToxAq-NA002693
RECORD_TITLE: Lasiocarpine; LC-ESI-ITFT; MS2; CE: 40%; 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 40% (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-0920000000-484c1273adb3442f3491
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0541 C4H7+ 1 55.0542 -2.67
59.049 C3H7O+ 1 59.0491 -2.8
83.0491 C5H7O+ 1 83.0491 0.01
89.0596 C4H9O2+ 1 89.0597 -0.7
93.0699 C7H9+ 1 93.0699 0.11
94.0652 C6H8N+ 1 94.0651 0.7
97.0649 C6H9O+ 1 97.0648 0.7
108.0807 C7H10N+ 1 108.0808 -0.59
118.0646 C8H8N+ 1 118.0651 -4.2
120.0807 C8H10N+ 1 120.0808 -0.24
121.0886 C8H11N+ 1 121.0886 0.39
136.0759 C8H10NO+ 1 136.0757 1.77
138.0913 C8H12NO+ 1 138.0913 -0.36
152.107 C9H14NO+ 1 152.107 0.05
156.1018 C8H14NO2+ 1 156.1019 -0.81
157.0858 C8H13O3+ 1 157.0859 -0.78
218.1178 C13H16NO2+ 1 218.1176 1.05
220.1332 C13H18NO2+ 1 220.1332 -0.21
222.1123 C12H16NO3+ 1 222.1125 -0.72
236.1282 C13H18NO3+ 1 236.1281 0.15
238.1437 C13H20NO3+ 1 238.1438 -0.17
252.1598 C14H22NO3+ 1 252.1594 1.5
254.1385 C13H20NO4+ 1 254.1387 -0.8
294.169 C16H24NO4+ 1 294.17 -3.47
312.1808 C16H26NO5+ 1 312.1805 0.9
322.1644 C17H24NO5+ 1 322.1649 -1.61
336.1806 C18H26NO5+ 1 336.1805 0.02
394.2224 C21H32NO6+ 1 394.2224 -0.14
412.2336 C21H34NO7+ 1 412.233 1.62
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
55.0541 4769.2 4
59.049 14162.6 12
83.0491 7629 6
89.0596 1682.8 1
93.0699 2442.6 2
94.0652 7854.7 6
97.0649 4348.1 3
108.0807 4062.2 3
118.0646 1535.4 1
120.0807 1127811.5 999
121.0886 11129.9 9
136.0759 2162.7 1
138.0913 44921.8 39
152.107 1625.2 1
156.1018 3315.1 2
157.0858 3583.7 3
218.1178 2184.5 1
220.1332 216828.4 192
222.1123 2427.2 2
236.1282 8043.9 7
238.1437 108300.5 95
252.1598 1194.3 1
254.1385 11168.3 9
294.169 2245.8 1
312.1808 3002.4 2
322.1644 4799.8 4
336.1806 96325.4 85
394.2224 2669.5 2
412.2336 6033.9 5
//
