ACCESSION: MSBNK-RIKEN_NPDepo-CB000171
RECORD_TITLE: Puberanidine; LC-ESI-QQQ; MS; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant
COMMENT: Formula(Parent): C30H42N2O7
COMMENT: Bottle Name:Puberanidine
COMMENT: PRIME Parent Name:Puberanidine
COMMENT: PRIME in-house No.:V0310
COMMENT: SubCategory_DNP: Terpenoid alkaloids, Diterpene alkaloid, Aconitum alkaloid
CH$NAME: N-Deacetyllappaconitine
CH$NAME: 4-Anthraniloyllappaconine
CH$NAME: (1S,2S,3S,4S,6S,8S,9S,13S,16S,17S,5R)-11-ethyl-3,8-dihydroxy-4,6,16-trimethoxy-11-azahexacyclo(7.7.2.1(2,5).0(1,10).0(3,8).0(13,17))nonadec-13-yl 2-aminobenzoate
CH$NAME: Puberanidine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C30H42N2O7
CH$EXACT_MASS: 542.6784
CH$SMILES: CCN1C[C@]2(OC(=O)c3ccccc3N)CC[C@H](OC)[C@]34C1[C@H](CC23)[C@@]1(O)C[C@H](OC)[C@H]2CC4[C@]1(O)[C@H]2OC
CH$IUPAC: InChI=1S/C30H42N2O7/c1-5-32-15-27(39-26(33)16-8-6-7-9-19(16)31)11-10-23(37-3)29-21(27)13-18(24(29)32)28(34)14-20(36-2)17-12-22(29)30(28,35)25(17)38-4/h6-9,17-18,20-25,34-35H,5,10-15,31H2,1-4H3/t17-,18+,20+,21?,22?,23+,24?,25+,27-,28+,29+,30+/m1/s1
CH$LINK: CAS
11033-64-0
CH$LINK: CHEMSPIDER
140130
CH$LINK: INCHIKEY
VSUODASNSRJNCP-WUOZJDCCSA-N
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: splash10-0006-0000090000-655aa8cfb5c9978ccecc
PK$NUM_PEAK: 103
PK$PEAK: m/z int. rel.int.
100.6000 331786.8750 35
100.7000 368017.5313 38
100.8000 301881.1875 31
100.9000 410573.2188 43
101.0000 374158.2813 39
101.1000 332278.2500 35
101.2000 251526.7656 26
119.7000 212164.3125 22
119.8000 214743.3750 22
272.1000 254658.5156 26
355.8000 226717.9688 23
355.9000 212225.6875 22
356.0000 217813.7656 22
356.1000 234332.5469 24
356.2000 258957.0625 27
356.3000 247043.9688 25
356.4000 306302.6250 32
356.5000 209585.1406 21
374.1000 205655.0625 21
374.2000 209585.0938 21
387.7000 210506.2813 21
387.8000 221989.5625 23
387.9000 218857.7656 22
388.0000 288985.5625 30
388.1000 251588.1250 26
388.2000 254474.2656 26
388.3000 316005.0000 33
405.6000 396756.4063 42
405.7000 500535.7500 53
405.8000 684145.3750 73
405.9000 676223.6875 72
406.0000 615736.9375 65
406.1000 622491.7500 66
406.2000 534248.6875 56
406.3000 523133.8438 55
406.4000 467498.3438 49
406.5000 355858.7500 37
406.7000 212655.5469 22
407.0000 206576.1875 21
407.2000 207988.5469 21
524.8000 239920.6406 25
524.9000 228068.9219 23
525.0000 207251.6406 21
525.1000 218366.4531 22
525.3000 217445.3594 22
542.4000 1577937.2500 170
542.5000 4214116.5000 456
542.6000 6717041.5000 727
542.7000 8294487.5000 899
542.8000 8595446.0000 931
542.9000 8627564.0000 935
543.0000 9116924.0000 988
543.1000 9214868.0000 999
543.2000 8942034.0000 969
543.3000 8413620.0000 912
543.4000 7710744.0000 835
543.5000 5030043.0000 544
543.6000 4175982.2500 452
543.7000 5021078.0000 543
543.8000 5294281.5000 573
543.9000 5826320.0000 631
544.0000 5497664.5000 595
544.1000 5534693.5000 599
544.2000 5436994.0000 589
544.3000 4952976.5000 536
544.4000 4533437.5000 490
544.5000 3936921.2500 426
544.6000 1798698.6250 194
544.7000 1538022.2500 165
544.8000 1680120.0000 181
544.9000 1611158.7500 173
545.0000 1644319.3750 177
545.1000 1564857.3750 168
545.2000 1724763.5000 186
545.3000 1610115.0000 173
545.4000 1364606.2500 147
545.5000 591542.3125 63
545.6000 308267.6250 32
545.7000 298933.6563 31
545.8000 366482.2500 38
545.9000 499430.4375 53
546.0000 371456.3125 39
546.1000 323435.3750 34
546.2000 268106.8750 28
546.3000 298810.8438 31
546.4000 252509.2813 26
558.6000 576067.4375 61
558.7000 602902.6875 64
558.8000 791977.6875 84
558.9000 831033.1250 89
559.0000 980070.0625 105
559.1000 860447.3750 92
559.2000 805057.5000 86
559.3000 824278.0625 88
559.4000 565259.7500 60
559.5000 300960.0938 31
559.7000 262273.1250 27
559.8000 264913.6250 27
559.9000 388404.9063 41
560.0000 274124.8438 28
560.1000 294205.2188 30
560.2000 318031.5000 33
560.3000 305442.8750 32
//
