ACCESSION: MSBNK-NaToxAq-NA002856
RECORD_TITLE: Tetrahydropalmatin; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 7.439 min
AC$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: splash10-0006-0901000000-faaa6531cc6b46fc7e4b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
105.0699 C8H9+ 1 105.0699 0.07
133.0648 C9H9O+ 1 133.0648 -0.16
135.0805 C9H11O+ 1 135.0804 0.41
150.0676 C9H10O2+ 1 150.0675 0.3
151.0753 C9H11O2+ 1 151.0754 -0.61
161.06 C10H9O2+ 1 161.0597 2.09
165.0911 C10H13O2+ 1 165.091 0.27
174.0912 C11H12NO+ 1 174.0913 -1.05
175.0755 C11H11O2+ 1 175.0754 0.83
176.0708 C10H10NO2+ 1 176.0706 1.27
177.0783 C10H11NO2+ 1 177.0784 -0.53
179.1067 C11H15O2+ 1 179.1067 -0.02
189.0912 C12H13O2+ 1 189.091 0.87
190.0865 C11H12NO2+ 1 190.0863 1.12
191.0947 C11H13NO2+ 1 191.0941 3.28
192.1019 C11H14NO2+ 1 192.1019 -0.07
204.1018 C12H14NO2+ 1 204.1019 -0.49
205.1099 C12H15NO2+ 1 205.1097 0.63
293.1175 C19H17O3+ 1 293.1172 0.78
296.1411 C19H20O3+ 1 296.1407 1.37
308.1394 C20H20O3+ 1 308.1407 -4.24
309.1129 C19H17O4+ 1 309.1121 2.47
310.1436 C19H20NO3+ 1 310.1438 -0.45
311.1505 C19H21NO3+ 1 311.1516 -3.53
312.1352 C19H20O4+ 1 312.1356 -1.19
312.1598 C19H22NO3+ 1 312.1594 1.33
322.1438 C20H20NO3+ 1 322.1438 0.13
323.1513 C20H21NO3+ 1 323.1516 -0.76
324.1358 C20H20O4+ 1 324.1356 0.54
324.1592 C20H22NO3+ 1 324.1594 -0.61
326.1384 C19H20NO4+ 1 326.1387 -0.75
327.1588 C20H23O4+ 1 327.1591 -0.79
339.1592 C21H23O4+ 1 339.1591 0.33
340.1541 C20H22NO4+ 1 340.1543 -0.69
341.1623 C20H23NO4+ 1 341.1622 0.53
356.1857 C21H26NO4+ 1 356.1856 0.11
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
105.0699 6270.1 2
133.0648 5548.3 2
135.0805 4482.1 2
150.0676 63111.9 29
151.0753 35108.5 16
161.06 2165.2 1
165.0911 538517.5 253
174.0912 2131.1 1
175.0755 3676.8 1
176.0708 6641.1 3
177.0783 14139.6 6
179.1067 2450.9 1
189.0912 15571.5 7
190.0865 46186 21
191.0947 4105.6 1
192.1019 2121536.5 999
204.1018 15326.4 7
205.1099 25580.6 12
293.1175 10199.2 4
296.1411 4072.3 1
308.1394 18992.1 8
309.1129 3667.9 1
310.1436 4019.5 1
311.1505 2499.6 1
312.1352 3243.5 1
312.1598 6816.2 3
322.1438 7587.4 3
323.1513 4565.3 2
324.1358 7545 3
324.1592 7615.9 3
326.1384 7929.7 3
327.1588 7749.9 3
339.1592 8488.5 3
340.1541 28452.4 13
341.1623 21057.8 9
356.1857 322681.2 151
//
