ACCESSION: MSBNK-NaToxAq-NA002854
RECORD_TITLE: Tetrahydropalmatin; LC-ESI-ITFT; MS2; CE: 35%; 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 2302
CH$NAME: Tetrahydropalmatin
CH$NAME: D-Tetrahydropalmatine
CH$NAME: (13aR)-2,3,9,10-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C21H25NO4
CH$EXACT_MASS: 355.1784
CH$SMILES: COC1=C(C2=C(C[C@@H]3C4=CC(=C(C=C4CCN3C2)OC)OC)C=C1)OC
CH$IUPAC: InChI=1S/C21H25NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,10-11,17H,7-9,12H2,1-4H3/t17-/m1/s1
CH$LINK: CAS
3520-14-7
CH$LINK: PUBCHEM
CID:969488
CH$LINK: INCHIKEY
AEQDJSLRWYMAQI-QGZVFWFLSA-N
CH$LINK: CHEMSPIDER
839542
CH$LINK: COMPTOX
DTXSID80359548
AC$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 35% (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$CHROMATOGRAPHY: RETENTION_TIME 7.439 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 356.1855
MS$FOCUSED_ION: PRECURSOR_M/Z 356.1856
MS$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: splash10-052f-0906000000-8b30ecc625565db6174b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
150.0675 C9H10O2+ 1 150.0675 -0.31
151.0752 C9H11O2+ 1 151.0754 -0.92
165.091 C10H13O2+ 1 165.091 -0.19
175.0752 C11H11O2+ 1 175.0754 -0.65
189.0908 C12H13O2+ 1 189.091 -1.23
190.0863 C11H12NO2+ 1 190.0863 0.24
192.1018 C11H14NO2+ 1 192.1019 -0.55
204.1018 C12H14NO2+ 1 204.1019 -0.34
205.1097 C12H15NO2+ 1 205.1097 -0.19
295.1328 C19H19O3+ 1 295.1329 -0.34
296.141 C19H20O3+ 1 296.1407 0.95
308.1403 C20H20O3+ 1 308.1407 -1.37
309.1132 C19H17O4+ 1 309.1121 3.46
324.1358 C20H20O4+ 1 324.1356 0.63
324.1589 C20H22NO3+ 1 324.1594 -1.55
327.1592 C20H23O4+ 1 327.1591 0.23
339.159 C21H23O4+ 1 339.1591 -0.39
341.1622 C20H23NO4+ 1 341.1622 0.09
356.1855 C21H26NO4+ 1 356.1856 -0.49
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
150.0675 16908.2 10
151.0752 15748.4 10
165.091 359544.8 231
175.0752 2530.5 1
189.0908 6825.2 4
190.0863 37046.1 23
192.1018 1554853 999
204.1018 10971.8 7
205.1097 12626.2 8
295.1328 2394.9 1
296.141 1746.7 1
308.1403 17483.8 11
309.1132 2144 1
324.1358 4884.1 3
324.1589 4858.3 3
327.1592 9733.6 6
339.159 15275 9
341.1622 23170.8 14
356.1855 1415992.5 909
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