ACCESSION: MSBNK-RIKEN-PR300520
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$SPLASH: splash10-0006-0149470000-e073fa83f0e052ce36da
PK$NUM_PEAK: 122
PK$PEAK: m/z int. rel.int.
  75.04481 11.0 11
  84.08112 7.0 7
  120.04565 94.0 94
  121.04649 7.0 7
  129.06985 12.0 12
  131.08812 11.0 11
  137.06042 7.0 7
  155.08417 6.0 6
  157.10207 17.0 17
  158.10336 6.0 6
  159.11446 7.0 7
  161.09708 10.0 10
  169.10562 11.0 11
  193.10329 13.0 13
  195.11502 10.0 10
  198.12927 7.0 7
  204.09378 7.0 7
  205.09528 6.0 6
  207.12115 9.0 9
  209.13472 14.0 14
  210.12764 30.0 30
  210.13689 15.0 15
  211.12085 6.0 6
  211.13162 6.0 6
  211.15347 7.0 7
  212.13904 12.0 12
  212.14664 29.0 29
  213.13808 5.0 5
  219.11673 29.0 29
  219.12845 11.0 11
  220.11955 11.0 11
  221.09344 6.0 6
  221.13205 20.0 20
  223.10899 7.0 7
  227.11171 7.0 7
  229.10081 10.0 10
  231.11925 6.0 6
  235.11639 8.0 8
  237.12738 27.0 27
  238.12 7.0 7
  238.13446 9.0 9
  239.14027 9.0 9
  242.15269 8.0 8
  247.1131 19.0 19
  248.12393 9.0 9
  248.14333 9.0 9
  249.12509 13.0 13
  250.15285 6.0 6
  251.14462 20.0 20
  253.15764 6.0 6
  259.12399 5.0 5
  259.13492 6.0 6
  264.18015 5.0 5
  265.11801 8.0 8
  269.15536 11.0 11
  274.16193 14.0 14
  279.13818 52.0 52
  280.14243 15.0 15
  280.16232 8.0 8
  280.17746 15.0 15
  281.12967 6.0 6
  281.15057 10.0 10
  281.16394 6.0 6
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  292.16937 58.0 58
  292.18643 8.0 8
  293.16928 19.0 19
  293.1835 7.0 7
  296.20456 12.0 12
  297.14813 18.0 18
  298.16339 6.0 6
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  298.18774 10.0 10
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  306.19315 6.0 6
  311.15494 11.0 11
  311.16965 40.0 40
  312.1651 7.0 7
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  324.19693 271.0 271
  325.20016 78.0 78
  326.21292 8.0 8
  329.17099 10.0 10
  330.21039 16.0 16
  338.2128 19.0 19
  338.22461 5.0 5
  342.19983 23.0 23
  342.21588 10.0 10
  343.18463 8.0 8
  343.20392 6.0 6
  356.2236 291.0 291
  357.22507 95.0 95
  370.23294 9.0 9
  374.23294 119.0 119
  375.23727 42.0 42
  388.24939 221.0 221
  389.25092 52.0 52
  390.23022 5.0 5
  406.20755 6.0 6
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  407.24493 14.0 14
  407.26559 51.0 51
  408.25037 6.0 6
  424.26959 57.0 57
  425.27353 8.0 8
  433.24286 5.0 5
  461.23337 28.0 28
  461.25906 10.0 10
  462.24323 11.0 11
  493.26819 164.0 164
  494.25 10.0 10
  494.27457 40.0 40
  494.2991 8.0 8
  495.2811 12.0 12
  511.29007 9.0 9
  525.27856 25.0 25
  525.30292 85.0 85
  526.29871 45.0 45
  526.33606 6.0 6
  527.30383 6.0 6
  543.24695 16.0 16
  543.3078 1000.0 999
//