ACCESSION: MSBNK-NaToxAq-NA002960
RECORD_TITLE: Cevadine; LC-ESI-ITFT; MS2; CE: 40%; 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 2333
CH$NAME: Cevadine
CH$NAME: Veratrine
CH$NAME: [(1R,2S,6S,9S,10R,11S,12S,14R,15S,18S,19S,22S,23S,25R)-1,10,11,12,14,23-hexahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-22-yl] (Z)-2-methylbut-2-enoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C32H49NO9
CH$EXACT_MASS: 591.3407
CH$SMILES: C/C=C(/C)\C(=O)O[C@H]1CC[C@]2([C@H]3[C@@]1(O[C@@]24C[C@]5([C@@H]6CN7C[C@H](CC[C@H]7[C@@]([C@]6([C@H](C[C@]5([C@@H]4CC3)O)O)O)(C)O)C)O)O)C
CH$IUPAC: InChI=1S/C32H49NO9/c1-6-18(3)25(35)41-24-11-12-26(4)19-8-9-20-28(37)13-23(34)31(39)21(29(28,38)16-30(20,26)42-32(19,24)40)15-33-14-17(2)7-10-22(33)27(31,5)36/h6,17,19-24,34,36-40H,7-16H2,1-5H3/b18-6-/t17-,19-,20-,21-,22-,23-,24-,26-,27+,28+,29+,30+,31-,32-/m0/s1
CH$LINK: CAS
62-59-9
CH$LINK: PUBCHEM
CID:5380394
CH$LINK: INCHIKEY
DBUCFOVFALNEOO-HWBIYQLFSA-N
CH$LINK: CHEMSPIDER
4528662
CH$LINK: COMPTOX
DTXSID4058237
AC$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 40% (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$CHROMATOGRAPHY: RETENTION_TIME 9.257 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 116.9857
MS$FOCUSED_ION: PRECURSOR_M/Z 592.348
MS$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: splash10-0006-0000390000-c71e7924e73b4e9883e7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
83.0489 C5H7O+ 1 83.0491 -2.74
98.0962 C6H12N+ 1 98.0964 -2.03
110.0961 C7H12N+ 1 110.0964 -2.8
128.1066 C7H14NO+ 1 128.107 -2.88
138.1274 C9H16N+ 1 138.1277 -2.63
154.1223 C9H16NO+ 1 154.1226 -2.25
162.1271 C11H16N+ 1 162.1277 -4.13
163.1348 C11H17N+ 1 163.1356 -4.67
420.2553 C27H34NO3+ 1 420.2533 4.82
438.2631 C27H36NO4+ 2 438.2639 -1.87
456.273 C27H38NO5+ 2 456.2744 -3.22
474.284 C24H42O9+ 2 474.2823 3.48
492.2943 C27H42NO7+ 1 492.2956 -2.56
520.3043 C32H42NO5+ 2 520.3057 -2.72
538.3123 C29H46O9+ 1 538.3136 -2.49
556.3254 C32H46NO7+ 1 556.3269 -2.68
574.3365 C32H48NO8+ 1 574.3374 -1.69
592.3469 C32H50NO9+ 1 592.348 -1.89
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
83.0489 9088.2 28
98.0962 4980.1 15
110.0961 4825.6 15
128.1066 2394.4 7
138.1274 3785.2 11
154.1223 9867 30
162.1271 3664 11
163.1348 2329.2 7
420.2553 4075.6 12
438.2631 12080.8 37
456.273 28278.6 87
474.284 45989.3 143
492.2943 53368.6 166
520.3043 2100.9 6
538.3123 3756.3 11
556.3254 17254.4 53
574.3365 55537.9 172
592.3469 321078.6 999
//
