ACCESSION: MSBNK-RIKEN_NPDepo-CB000194
RECORD_TITLE: Aconifine; 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$NAME: Aconifine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C34H47NO12
CH$EXACT_MASS: 661.7532
CH$SMILES: CCN1C[C@@]2(COC)C3[C@@H](OC)[C@H]4[C@@H]1[C@]3([C@@H](OC)C[C@H]2O)[C@]1(O)C[C@]2(O)[C@@H](OC)[C@H](O)[C@@]4(OC(C)=O)C1[C@H]2OC(=O)c1ccccc1
CH$IUPAC: InChI=1S/C34H47NO12/c1-7-35-15-30(16-42-3)19(37)13-20(43-4)33-23(30)22(44-5)21(25(33)35)34(47-17(2)36)24-27(46-29(39)18-11-9-8-10-12-18)31(40,14-32(24,33)41)28(45-6)26(34)38/h8-12,19-28,37-38,40-41H,7,13-16H2,1-6H3/t19-,20+,21+,22+,23?,24?,25-,26+,27-,28+,30+,31-,32+,33-,34+/m1/s1
CH$LINK: CAS
41849-35-8
CH$LINK: CHEMSPIDER
390310 2302257
CH$LINK: INCHIKEY
GMSKTJVHWUUOMY-GHBKSVICSA-N
CH$LINK: PUBCHEM
CID:44661613
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: splash10-03di-0000009000-2e57190fad900ec17eae
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
570.0000 255960.7969 23
601.5000 279859.0625 25
601.6000 527049.1250 49
601.7000 710108.2500 66
601.8000 875706.1875 82
601.9000 866774.5625 81
602.0000 910950.3125 85
602.1000 884718.4375 83
602.2000 805298.9375 75
602.3000 834910.2500 78
602.4000 573236.3125 53
602.5000 285250.2188 26
602.6000 291928.9063 26
602.7000 274065.5938 25
602.8000 270846.9375 24
602.9000 326207.2188 30
603.0000 546924.1250 51
603.1000 336828.6563 31
603.2000 329908.5938 30
603.3000 294745.1875 27
661.3000 1336612.7500 126
661.4000 4633767.5000 440
661.5000 7852630.0000 746
661.6000 9526393.0000 905
661.7000 9623033.0000 915
661.8000 10034453.0000 954
661.9000 10295564.0000 979
662.0000 10104295.0000 960
662.1000 10504050.0000 999
662.2000 10207694.0000 970
662.3000 9743730.0000 926
662.4000 7987570.5000 759
662.5000 5388213.0000 511
662.6000 6004498.0000 570
662.7000 6757092.0000 642
662.8000 7141960.0000 678
662.9000 7208342.5000 685
663.0000 7303373.0000 694
663.1000 7165294.0000 681
663.2000 6972740.5000 662
663.3000 6588839.0000 626
663.4000 5076650.5000 482
663.5000 3049401.7500 289
663.6000 3270682.2500 310
663.7000 3498721.7500 332
663.8000 3577658.0000 339
663.9000 3529700.7500 335
664.0000 3442395.7500 326
664.1000 3509584.2500 333
664.2000 3489789.7500 331
664.3000 3119246.2500 295
664.4000 2073114.0000 196
664.5000 1091917.2500 102
664.6000 1032131.1875 97
664.7000 1357453.1250 128
664.8000 1564732.5000 147
664.9000 1027303.3125 96
665.0000 927847.8750 87
665.1000 867659.6875 81
665.2000 710832.2500 66
665.3000 752191.6250 70
665.4000 471045.0938 43
//
