ACCESSION: MSBNK-NaToxAq-NA002857
RECORD_TITLE: Tetrahydropalmatin; LC-ESI-ITFT; MS2; CE: 50%; 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 50% (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: splash10-0006-0900000000-0ba4719b2c4d9104bb60
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
105.0698 C8H9+ 1 105.0699 -0.36
133.0647 C9H9O+ 1 133.0648 -0.74
134.0725 C9H10O+ 1 134.0726 -0.62
135.0804 C9H11O+ 1 135.0804 -0.39
136.0521 C8H8O2+ 1 136.0519 1.47
148.0758 C9H10NO+ 1 148.0757 0.9
150.0675 C9H10O2+ 1 150.0675 -0.31
151.0751 C9H11O2+ 1 151.0754 -1.73
159.0682 C10H9NO+ 1 159.0679 1.99
165.091 C10H13O2+ 1 165.091 -0.28
174.0671 C11H10O2+ 1 174.0675 -2.59
175.075 C11H11O2+ 1 175.0754 -1.79
176.0708 C10H10NO2+ 1 176.0706 0.93
177.0784 C10H11NO2+ 1 177.0784 -0.28
189.0911 C12H13O2+ 1 189.091 0.54
190.0864 C11H12NO2+ 1 190.0863 0.96
192.1018 C11H14NO2+ 1 192.1019 -0.55
204.1018 C12H14NO2+ 1 204.1019 -0.42
205.1098 C12H15NO2+ 1 205.1097 0.55
265.1225 C18H17O2+ 1 265.1223 0.57
281.1173 C18H17O3+ 1 281.1172 0.39
293.1174 C19H17O3+ 1 293.1172 0.58
295.1334 C19H19O3+ 1 295.1329 1.73
296.1401 C19H20O3+ 1 296.1407 -2.03
298.1434 C18H20NO3+ 1 298.1438 -1.38
309.1121 C19H17O4+ 1 309.1121 -0.19
310.143 C19H20NO3+ 1 310.1438 -2.42
311.1511 C19H21NO3+ 1 311.1516 -1.57
312.136 C19H20O4+ 1 312.1356 1.25
312.1594 C19H22NO3+ 1 312.1594 -0.04
322.1435 C20H20NO3+ 1 322.1438 -0.72
323.152 C20H21NO3+ 1 323.1516 1.22
324.1348 C20H20O4+ 1 324.1356 -2.47
324.1592 C20H22NO3+ 1 324.1594 -0.7
326.1389 C19H20NO4+ 1 326.1387 0.65
327.158 C20H23O4+ 1 327.1591 -3.22
339.1583 C21H23O4+ 1 339.1591 -2.46
340.1541 C20H22NO4+ 1 340.1543 -0.69
341.1617 C20H23NO4+ 1 341.1622 -1.25
356.1855 C21H26NO4+ 1 356.1856 -0.32
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
105.0698 12183.4 5
133.0647 10883.6 5
134.0725 6820.4 3
135.0804 8720.7 4
136.0521 4010.8 1
148.0758 5526.5 2
150.0675 100646.1 48
151.0751 37453.1 17
159.0682 2359.7 1
165.091 475965.9 227
174.0671 3039.5 1
175.075 2970.9 1
176.0708 12245.5 5
177.0784 37169 17
189.0911 15878.5 7
190.0864 46068.8 22
192.1018 2089482.6 999
204.1018 14670 7
205.1098 24883.6 11
265.1225 2319.2 1
281.1173 2697.3 1
293.1174 12565.3 6
295.1334 3693.1 1
296.1401 5088.4 2
298.1434 3102.4 1
309.1121 5927.5 2
310.143 4328.2 2
311.1511 2890.8 1
312.136 3473.9 1
312.1594 9372.3 4
322.1435 9598.9 4
323.152 4335.8 2
324.1348 4881.7 2
324.1592 8220.9 3
326.1389 9527.6 4
327.158 2722.6 1
339.1583 3181.7 1
340.1541 33987.2 16
341.1617 15410.6 7
356.1855 113771.5 54
//
