ACCESSION: MSBNK-NaToxAq-NA002858
RECORD_TITLE: Tetrahydropalmatin; LC-ESI-ITFT; MS2; CE: 55%; 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 55% (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: splash10-0006-0900000000-bc9eda132eb592548f64
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
105.0699 C8H9+ 1 105.0699 0.36
133.0649 C9H9O+ 1 133.0648 0.52
134.0726 C9H10O+ 1 134.0726 -0.05
135.0441 C8H7O2+ 1 135.0441 0.24
135.0805 C9H11O+ 1 135.0804 0.07
136.052 C8H8O2+ 1 136.0519 0.91
148.0758 C9H10NO+ 1 148.0757 0.8
150.0676 C9H10O2+ 1 150.0675 0.51
151.075 C9H11O2+ 1 151.0754 -2.13
158.0725 C11H10O+ 1 158.0726 -0.52
159.068 C10H9NO+ 1 159.0679 1.13
161.0833 C10H11NO+ 1 161.0835 -1.17
164.0835 C10H12O2+ 1 164.0832 1.67
165.0911 C10H13O2+ 1 165.091 0.46
174.0674 C11H10O2+ 1 174.0675 -0.66
176.0707 C10H10NO2+ 1 176.0706 0.32
177.0785 C10H11NO2+ 1 177.0784 0.41
189.0913 C12H13O2+ 1 189.091 1.35
190.0865 C11H12NO2+ 1 190.0863 1.2
192.1019 C11H14NO2+ 1 192.1019 0.09
204.1018 C12H14NO2+ 1 204.1019 -0.64
205.1098 C12H15NO2+ 1 205.1097 0.4
265.123 C18H17O2+ 1 265.1223 2.52
281.1174 C18H17O3+ 1 281.1172 0.5
293.1175 C19H17O3+ 1 293.1172 0.99
296.1405 C19H20O3+ 1 296.1407 -0.8
298.1437 C18H20NO3+ 1 298.1438 -0.36
309.1125 C19H17O4+ 1 309.1121 1.19
310.1435 C19H20NO3+ 1 310.1438 -0.75
311.1515 C19H21NO3+ 1 311.1516 -0.2
312.1351 C19H20O4+ 1 312.1356 -1.68
312.1592 C19H22NO3+ 1 312.1594 -0.63
322.144 C20H20NO3+ 1 322.1438 0.6
324.1355 C20H20O4+ 1 324.1356 -0.4
324.1602 C20H22NO3+ 1 324.1594 2.31
326.1394 C19H20NO4+ 1 326.1387 2.06
340.1544 C20H22NO4+ 1 340.1543 0.3
356.1859 C21H26NO4+ 1 356.1856 0.71
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
105.0699 18716.2 10
133.0649 14909.1 8
134.0726 6604.3 3
135.0441 3623.1 2
135.0805 9611.8 5
136.052 4359.1 2
148.0758 12569.8 7
150.0676 102942.7 58
151.075 33623.6 19
158.0725 1925 1
159.068 6290.3 3
161.0833 2871.9 1
164.0835 1933.2 1
165.0911 338704 193
174.0674 3190.2 1
176.0707 29766.8 16
177.0785 72329.7 41
189.0913 11754.9 6
190.0865 41739.9 23
192.1019 1752779.1 999
204.1018 8928.4 5
205.1098 18636 10
265.123 3091.6 1
281.1174 4435.2 2
293.1175 11377.2 6
296.1405 4066.9 2
298.1437 4735.2 2
309.1125 5528.7 3
310.1435 3293.7 1
311.1515 1862.4 1
312.1351 2310.3 1
312.1592 6531.8 3
322.144 10395.4 5
324.1355 2762 1
324.1602 5051.5 2
326.1394 9666.3 5
340.1544 34586.5 19
356.1859 31940.8 18
//
