MassBank Record: MSBNK-Washington_State_Univ-BML00028
ACCESSION: MSBNK-Washington_State_Univ-BML00028
RECORD_TITLE: Methyllycaconitine; LC-ESI-QTOF; MS2; CE 40 ev; [M+H]+
DATE: 2016.01.19 (Created 2012.10.26)
AUTHORS: Cuthbertson DJ, Johnson SR, Lange BM, Institute of Biological Chemistry, Washington State University
LICENSE: CC BY-SA
COMMENT: relative retention time with respect to 9-anthracene Carboxylic Acid is 0.827
CH$NAME: Methyllycaconitine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C37H50N2O10
CH$EXACT_MASS: 682.346546
CH$SMILES: CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N8C(=O)CC(C8=O)C
CH$IUPAC: InChI=1S/C37H50N2O10/c1-7-38-17-34(18-49-32(42)20-10-8-9-11-23(20)39-26(40)14-19(2)31(39)41)13-12-25(46-4)36-22-15-21-24(45-3)16-35(43,27(22)28(21)47-5)37(44,33(36)38)30(48-6)29(34)36/h8-11,19,21-22,24-25,27-30,33,43-44H,7,12-18H2,1-6H3
CH$LINK: CAS
21019-30-7
CH$LINK: CHEMSPIDER
432814
CH$LINK: PUBCHEM
CID:494471
CH$LINK: INCHIKEY
XLTANAWLDBYGFU-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID30333252
AC$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 ev
AC$MASS_SPECTROMETRY: COLLISION_GAS N2
AC$MASS_SPECTROMETRY: SCANNING m/z 100-1000
AC$CHROMATOGRAPHY: COLUMN_NAME Agilent C8 Cartridge Column 2.1X30mm 3.5 micron (guard); Agilent SB-Aq 2.1x50mm 1.8 micron (analytical)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 60 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT linear from 98A/2B at 0 min to 2A/98B at 13 min, hold 6 min at 2A/98B, reequilibration 98A/2B (5 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.6 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.075
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid
MS$FOCUSED_ION: BASE_PEAK 683
MS$FOCUSED_ION: PRECURSOR_M/Z 683.3538
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-00lr-0221019000-c49ec5e574d88f0cdefe
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
108.0793 797 223
121.0734 45 13
121.084 47 13
122.0953 444 124
124.1112 42 12
138.089 53 15
151.0714 60 17
159.0871 42 12
162.1285 40 11
178.0793 37 10
188.1028 39 11
193.0982 58 16
216.0648 1342 375
216.1311 40 11
217.1 53 15
219.1157 54 15
221.1142 42 12
223.1134 55 15
231.0974 48 13
233.1358 50 14
251.1367 40 11
277.1291 46 13
322.1839 38 11
336.1822 114 32
340.2291 73 20
353.1472 39 11
354.207 102 29
358.2288 49 14
368.223 61 17
386.2332 312 87
515.2603 38 11
541.2579 91 25
559.2792 74 21
569.2689 103 29
573.3003 131 37
587.2634 131 37
591.2899 68 19
601.2888 141 39
605.3168 127 35
605.3462 75 21
619.3016 506 141
619.3526 53 15
633.3075 136 38
651.3226 540 151
651.3664 51 14
665.3401 74 21
683.3514 3575 999
683.4693 101 28
683.5247 40 11
683.9514 40 11
684.0256 39 11
684.3472 72 20
684.4309 37 10
//