ACCESSION: MSBNK-RIKEN-PR308416
RECORD_TITLE: alpha-Solanine; 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$NAME: alpha-Solanine
CH$COMPOUND_CLASS: Steroidal saponins
CH$FORMULA: C₄₅H₇₃NO₁₅
CH$EXACT_MASS: 868.071
CH$SMILES: CC1C2CCC(C)CN2C2CC3C4CC=C5CC(CCC5(C)C4CCC3(C)C12)OC1OC(CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1OC1OC(C)C(O)C(O)C1O
CH$IUPAC: InChI=1S/C45H73NO15/c1-19-6-9-27-20(2)31-28(46(27)16-19)15-26-24-8-7-22-14-23(10-12-44(22,4)25(24)11-13-45(26,31)5)57-43-40(61-41-37(54)35(52)32(49)21(3)56-41)39(34(51)30(18-48)59-43)60-42-38(55)36(53)33(50)29(17-47)58-42/h7,19-21,23-43,47-55H,6,8-18H2,1-5H3
CH$LINK: INCHIKEY ZGVSETXHNHBTRK-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 4.9416
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 912.496223504

PK$SPLASH: splash10-0udi-3900000300-1eba9a2b690aa22a5e7c
PK$NUM_PEAK: 100
PK$PEAK: m/z int. rel.int.
  55.01374 8.0 8
  59.01358 156.0 156
  60.01706 7.0 7
  70.76681 6.0 6
  71.01256 213.0 213
  73.02924 37.0 37
  78.6301 6.0 6
  83.01369 35.0 35
  85.02936 32.0 32
  87.00471 21.0 21
  87.01408 5.0 5
  89.02365 852.0 851
  89.09373 5.0 5
  89.21158 10.0 10
  90.02384 6.0 6
  90.02711 14.0 14
  95.01427 9.0 9
  97.02743 41.0 41
  99.00896 7.0 7
  99.05408 6.0 6
  101.02372 1000.0 999
  102.00907 14.0 14
  102.02796 10.0 10
  103.03931 252.0 252
  107.03529 20.0 20
  112.01884 11.0 11
  113.02377 376.0 376
  114.02462 10.0 10
  115.03415 16.0 16
  115.04202 54.0 54
  119.0346 623.0 622
  120.03919 33.0 33
  121.03184 6.0 6
  122.50991 7.0 7
  124.35909 10.0 10
  125.02319 82.0 82
  125.02972 24.0 24
  126.02614 6.0 6
  127.04008 25.0 25
  128.03932 6.0 6
  129.0145 5.0 5
  131.03477 156.0 156
  132.03571 12.0 12
  143.03476 524.0 523
  144.03862 20.0 20
  145.03949 9.0 9
  145.04942 48.0 48
  146.05508 6.0 6
  147.0522 8.0 8
  149.04303 63.0 63
  155.02901 8.0 8
  155.03409 5.0 5
  159.0307 10.0 10
  161.0461 170.0 170
  162.04555 25.0 25
  163.06065 319.0 319
  164.06917 10.0 10
  167.03578 5.0 5
  179.05614 123.0 123
  179.15024 5.0 5
  181.07843 5.0 5
  205.07121 177.0 177
  206.07234 28.0 28
  207.07837 11.0 11
  247.08395 30.0 30
  247.1078 6.0 6
  249.10619 6.0 6
  289.09656 5.0 5
  290.09024 26.0 26
  336.34192 6.0 6
  456.67407 10.0 10
  492.34625 36.0 36
  493.34927 18.0 18
  501.51392 9.0 9
  505.33942 9.0 9
  540.37646 5.0 5
  558.38 216.0 216
  558.40778 25.0 25
  559.35553 11.0 11
  559.38635 62.0 62
  560.39191 23.0 23
  594.77448 5.0 5
  600.3902 8.0 8
  704.43823 860.0 859
  704.48578 23.0 23
  704.51953 6.0 6
  705.44037 331.0 331
  706.42401 32.0 32
  706.45129 66.0 66
  706.49225 12.0 12
  707.43774 6.0 6
  707.45996 10.0 10
  708.27637 8.0 8
  708.46271 6.0 6
  710.09625 6.0 6
  720.42578 18.0 18
  720.44611 9.0 9
  721.41187 13.0 13
  723.65881 6.0 6
  867.4928 9.0 9
//