ACCESSION: MSBNK-NaToxAq-NA002299
RECORD_TITLE: Lasiocarpine; LC-ESI-ITFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30% (nominal)
AC$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 7.420 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 412.2329
MS$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$SPLASH: splash10-00di-0984100000-d689db276ec7475e9b79
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  120.0808 C8H10N+ 1 120.0808 0.47
  138.0914 C8H12NO+ 1 138.0913 0.27
  157.0857 C8H13O3+ 1 157.0859 -1.48
  220.1333 C13H18NO2+ 1 220.1332 0.59
  238.144 C13H20NO3+ 1 238.1438 0.8
  254.1386 C13H20NO4+ 1 254.1387 -0.3
  312.1804 C16H26NO5+ 1 312.1805 -0.43
  322.1646 C17H24NO5+ 1 322.1649 -0.78
  336.1809 C18H26NO5+ 1 336.1805 0.97
  394.2228 C21H32NO6+ 1 394.2224 1.08
  412.2335 C21H34NO7+ 1 412.233 1.31
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  120.0808 481451.4 999
  138.0914 7290 15
  157.0857 1946.2 4
  220.1333 393926.2 817
  238.144 57626.2 119
  254.1386 6917 14
  312.1804 4567.4 9
  322.1646 7390.8 15
  336.1809 200365.6 415
  394.2228 11056.8 22
  412.2335 83376.8 173
//