ACCESSION: MSBNK-RIKEN-PR300501
RECORD_TITLE: Puberanidine; LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-NC-SA
PUBLICATION: Tsugawa H., Nakabayashi R., Mori T., Yamada Y., Takahashi M., Rai A., Sugiyama R., Yamamoto H., Nakaya T., Yamazaki M., Kooke R., Bac-Molenaar JA., Oztolan-Erol N., Keurentjes JJB., Arita M., Saito K. (2019) "A cheminformatics approach to characterize metabolomes in stable-isotope-labeled organisms" Nature Methods 16(4):295-298. [doi:10.1038/s41592-019-0358-2]
COMMENT: registered in RIKEN PlaSMA

CH$NAME: Puberanidine
CH$COMPOUND_CLASS: Lappaconitine-type diterpenoid alkaloids
CH$FORMULA: C₃₀H₄₂N₂O₇
CH$EXACT_MASS: 542.673
CH$SMILES: CCN1C[C@@]2(CC[C@H](OC)C34[C@@H]5C[C@H]6[C@H](OC)[C@]5(O)[C@](O)(C[C@@H]6OC)C(C[C@H]23)C14)OC(=O)C1=CC=CC=C1N
CH$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: INCHIKEY VSUODASNSRJNCP-WGVBKJPXSA-N

AC$INSTRUMENT: LC, Waters Acquity UPLC System; MS, Waters Xevo G2 Q-Tof
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 6V
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 800/h
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 450 C
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity bridged ethyl hybrid C18 (1.7 um, 2.1 mm * 100 mm, Waters)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT A/B = (99.5%/0.5% at 0 min, 99.5%/0.5% at 0.1 min, 20%/80% at 10 min, 0.5%/99.5% at 10.1 min, 0.5%/99.5% at 12.0 min, 99.5%/0.5% at 12.1 min, 99.5%/0.5% at 15.0 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 ml/min at 0 min, 0.3 ml/min at 10 min, 0.4 ml/min at 10.1 min, 0.4 ml/min at 14.4 min, 0.3 ml/min at 14.5 min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.951167
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 543.3064782

PK$SPLASH: splash10-0006-0149470000-42bb95e02662669c553a
PK$NUM_PEAK: 118
PK$PEAK: m/z int. rel.int.
  58.06591 8.0 8
  84.08373 9.0 9
  120.04505 85.0 85
  121.04668 6.0 6
  129.0696 7.0 7
  131.08392 13.0 13
  131.09306 6.0 6
  155.08665 7.0 7
  157.10194 23.0 23
  159.08308 6.0 6
  159.11865 8.0 8
  161.09576 15.0 15
  167.08418 7.0 7
  174.12625 5.0 5
  181.10667 7.0 7
  185.09563 7.0 7
  193.10088 15.0 15
  195.11774 15.0 15
  198.12013 7.0 7
  200.14085 5.0 5
  205.101 8.0 8
  207.11926 17.0 17
  209.13245 11.0 11
  210.1236 19.0 19
  210.13441 13.0 13
  211.13454 7.0 7
  212.11574 5.0 5
  212.14276 53.0 53
  213.14948 10.0 10
  219.11876 44.0 44
  220.11107 6.0 6
  220.12044 11.0 11
  221.09688 9.0 9
  221.13127 15.0 15
  222.13054 6.0 6
  223.11125 17.0 17
  235.11163 10.0 10
  237.12807 36.0 36
  239.14232 7.0 7
  242.15498 11.0 11
  247.10747 18.0 18
  247.1174 17.0 17
  248.10867 6.0 6
  249.12479 10.0 10
  249.13647 12.0 12
  250.16026 7.0 7
  251.14499 25.0 25
  252.14801 7.0 7
  253.12444 6.0 6
  253.16502 5.0 5
  255.14294 7.0 7
  259.12698 8.0 8
  259.13977 6.0 6
  265.1221 11.0 11
  265.1785 5.0 5
  269.14636 10.0 10
  270.15411 5.0 5
  271.12967 5.0 5
  274.1564 17.0 17
  279.13577 62.0 62
  280.16394 30.0 30
  281.15253 26.0 26
  281.16397 10.0 10
  282.15247 5.0 5
  283.17697 8.0 8
  292.16345 23.0 23
  292.17633 34.0 34
  293.1669 12.0 12
  296.19879 9.0 9
  297.14832 23.0 23
  298.18018 24.0 24
  306.17151 7.0 7
  306.18518 16.0 16
  309.17197 6.0 6
  311.16592 31.0 31
  312.17056 8.0 8
  313.17432 8.0 8
  324.19675 269.0 269
  325.19916 66.0 66
  326.20557 10.0 10
  327.18689 5.0 5
  329.18011 8.0 8
  330.21252 6.0 6
  338.21164 23.0 23
  338.22568 5.0 5
  339.21512 10.0 10
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  343.19009 12.0 12
  343.20645 10.0 10
  356.22269 297.0 297
  357.21771 32.0 32
  357.23077 50.0 50
  358.23154 13.0 13
  370.24191 17.0 17
  374.2337 144.0 144
  375.23462 46.0 46
  388.20627 7.0 7
  388.2468 198.0 198
  389.25006 75.0 75
  406.20798 9.0 9
  406.26099 223.0 223
  407.26453 62.0 62
  424.24539 8.0 8
  424.27072 56.0 56
  425.26324 10.0 10
  425.28271 18.0 18
  461.24356 31.0 31
  462.23187 11.0 11
  493.27005 150.0 150
  494.27304 51.0 51
  511.28958 9.0 9
  525.2962 114.0 114
  526.29474 26.0 26
  526.32306 9.0 9
  527.31482 5.0 5
  543.23511 20.0 20
  543.25977 7.0 7
  543.30768 1000.0 999
//