ACCESSION: MSBNK-RIKEN-PR305107
RECORD_TITLE: alpha-Chaconine; 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$NAME: alpha-Chaconine
CH$COMPOUND_CLASS: Steroidal saponins
CH$FORMULA: C₄₅H₇₃NO₁₄
CH$EXACT_MASS: 852.072
CH$SMILES: CC1C2CCC(C)CN2C2CC3C4CC=C5CC(CCC5(C)C4CCC3(C)C12)OC1OC(CO)C(OC2OC(C)C(O)C(O)C2O)C(O)C1OC1OC(C)C(O)C(O)C1O
CH$IUPAC: InChI=1S/C45H73NO14/c1-19-7-10-28-20(2)31-29(46(28)17-19)16-27-25-9-8-23-15-24(11-13-44(23,5)26(25)12-14-45(27,31)6)57-43-40(60-42-37(53)35(51)33(49)22(4)56-42)38(54)39(30(18-47)58-43)59-41-36(52)34(50)32(48)21(3)55-41/h8,19-22,24-43,47-54H,7,9-18H2,1-6H3
CH$LINK: INCHIKEY TYNQWWGVEGFKRU-UHFFFAOYSA-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 NEGATIVE
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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE -2.75 kV
AC$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 5.0105
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M+HCOO]-
MS$FOCUSED_ION: PRECURSOR_M/Z 896.50130885183

PK$SPLASH: splash10-0w2i-4900000000-d98a3ebee0969b167ca9
PK$NUM_PEAK: 72
PK$PEAK: m/z int. rel.int.
  59.0127 162.0 162
  65.53175 10.0 10
  71.01364 221.0 221
  72.82656 8.0 8
  73.02909 90.0 90
  83.01336 20.0 20
  83.05081 16.0 16
  85.02934 100.0 100
  87.00154 9.0 9
  87.00736 46.0 46
  87.0433 11.0 11
  88.65025 10.0 10
  89.02367 756.0 755
  90.02495 9.0 9
  90.03123 10.0 10
  97.02463 13.0 13
  97.02911 42.0 42
  99.00784 25.0 25
  101.02376 1000.0 999
  102.0293 53.0 53
  103.04 188.0 188
  103.76368 8.0 8
  104.04314 17.0 17
  109.03226 10.0 10
  111.04761 9.0 9
  113.02351 423.0 423
  115.03804 34.0 34
  115.04495 47.0 47
  119.03449 407.0 407
  120.03858 38.0 38
  121.039 15.0 15
  122.03014 11.0 11
  123.51854 8.0 8
  125.02193 17.0 17
  125.02728 21.0 21
  127.03887 20.0 20
  131.03308 96.0 96
  133.04341 9.0 9
  143.03589 284.0 284
  144.03841 27.0 27
  145.04947 24.0 24
  149.0421 36.0 36
  159.02814 8.0 8
  159.03529 16.0 16
  161.04561 104.0 104
  162.04848 11.0 11
  163.06046 197.0 197
  164.06786 10.0 10
  168.04468 12.0 12
  179.03107 11.0 11
  179.04472 16.0 16
  179.05713 20.0 20
  205.07214 196.0 196
  206.07611 21.0 21
  219.63773 8.0 8
  223.28624 9.0 9
  247.07912 30.0 30
  247.09296 10.0 10
  248.08263 9.0 9
  289.09393 16.0 16
  396.32327 12.0 12
  492.35217 8.0 8
  493.35941 11.0 11
  495.37509 15.0 15
  558.38678 10.0 10
  646.26239 8.0 8
  647.98108 10.0 10
  704.43201 69.0 69
  704.45496 52.0 52
  705.4342 34.0 34
  850.48761 8.0 8
  850.52032 10.0 10
//