ACCESSION: MSBNK-RIKEN_NPDepo-CB000192
RECORD_TITLE: Mesaconitine; LC-ESI-QQQ; MS; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant
COMMENT: SubCategory_DNP: Terpenoid alkaloids, Diterpene alkaloid, Aconitum alkaloid
CH$NAME: Mesaconitine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C33H45NO11
CH$EXACT_MASS: 631.7267
CH$SMILES: COC[C@]12CN(C)[C@@H]3[C@@H]4[C@H](OC)C1[C@]3(C1C[C@]3(O)[C@@H](OC)[C@H](O)[C@@]4(OC(C)=O)C1[C@H]3OC(=O)c1ccccc1)[C@@H](OC)C[C@H]2O
CH$IUPAC: InChI=1S/C33H45NO11/c1-16(35)45-33-21-18(13-31(39,28(43-6)26(33)37)27(21)44-29(38)17-10-8-7-9-11-17)32-20(41-4)12-19(36)30(15-40-3)14-34(2)25(32)22(33)23(42-5)24(30)32/h7-11,18-28,36-37,39H,12-15H2,1-6H3/t18?,19-,20+,21?,22+,23+,24?,25-,26+,27-,28+,30+,31-,32+,33-/m1/s1
CH$LINK: CAS
2752-64-9
CH$LINK: CHEMSPIDER
21159703
CH$LINK: INCHIKEY
XUHJBXVYNBQQBD-FPFAUHQJSA-N
CH$LINK: PUBCHEM
CID:44660542
AC$INSTRUMENT: ABSciex API3200 LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-001i-0000009000-38cbb2ca8ffab7118795
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
512.1000 223238.1719 22
512.2000 273019.5000 28
571.5000 393583.6563 41
571.6000 704976.1875 74
571.7000 742830.8750 78
571.8000 1718234.0000 182
571.9000 2192971.7500 233
572.0000 941956.0625 99
572.1000 762276.6250 80
572.2000 751646.2500 79
572.3000 627970.7500 66
572.4000 580263.7500 61
572.5000 353136.3438 36
572.6000 275612.2813 28
572.7000 315022.5000 32
572.8000 435068.0938 45
572.9000 360396.0938 37
573.0000 327986.4063 34
573.1000 425734.1563 44
573.2000 310614.7813 32
573.3000 324615.8125 33
573.4000 231535.0625 23
631.2000 513110.6563 53
631.3000 2700637.2500 287
631.4000 6271928.5000 669
631.5000 8493940.0000 907
631.6000 9273849.0000 990
631.7000 8794185.0000 939
631.8000 9317924.0000 995
631.9000 9171432.0000 979
632.0000 9266069.0000 989
632.1000 9350853.0000 999
632.2000 8776035.0000 937
632.3000 8880521.0000 948
632.4000 6380826.0000 681
632.5000 5689851.0000 607
632.6000 5949647.5000 635
632.7000 5732372.5000 612
632.8000 5898310.0000 629
632.9000 5959759.5000 636
633.0000 6255595.0000 667
633.1000 6032357.5000 644
633.2000 6311339.5000 673
633.3000 5556323.0000 593
633.4000 3928057.7500 419
633.5000 2750937.5000 293
633.6000 2573591.0000 274
633.7000 2462620.0000 262
633.8000 2349316.0000 250
633.9000 2542737.2500 270
634.0000 2546885.5000 271
634.1000 2797607.2500 298
634.2000 2687414.2500 286
634.3000 2010958.6250 214
634.4000 1260868.0000 133
634.5000 690716.0625 72
634.6000 638860.4375 67
634.7000 682419.0625 71
634.8000 611636.2500 64
634.9000 759943.1875 80
635.0000 752164.8125 79
635.1000 704976.1875 74
635.2000 571966.7500 60
635.3000 565744.1250 59
635.4000 279242.1563 28
//