ACCESSION: MSBNK-RIKEN-PR308983
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: Annotation level-1

CH$NAME: alpha-Solanine
CH$COMPOUND_CLASS: Steroidal saponins
CH$FORMULA: C₄₅H₇₃NO₁₅
CH$EXACT_MASS: 868.071
CH$SMILES: OCC9OC(OC8C(O)C(OC(OC6CC5=CCC4C(CCC3(C)(C4(CC2N1CC(C)CCC1C(C)C23)))C5(C)CC6)C8(OC7OC(C)C(O)C(O)C7(O)))CO)C(O)C(O)C9(O)
CH$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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$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 4.96
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 912.49622

PK$SPLASH: splash10-02t9-0000000294-acdd02b522662c02d5c2
PK$NUM_PEAK: 106
PK$PEAK: m/z int. rel.int.
  59.0091 24.0 3
  59.01412 53.0 6
  85.02198 29.0 3
  89.02203 25.0 3
  89.02734 25.0 3
  94.61608 21.0 3
  101.02551 24.0 3
  107.03041 20.0 2
  113.01884 24.0 3
  115.03383 21.0 3
  119.0358 94.0 11
  124.26167 28.0 3
  131.03171 18.0 2
  143.033 110.0 13
  145.03323 24.0 3
  145.05479 24.0 3
  149.04262 24.0 3
  161.03821 27.0 3
  161.0455 50.0 6
  163.05365 25.0 3
  163.06389 141.0 17
  164.06178 19.0 2
  179.05179 60.0 7
  179.06943 26.0 3
  180.06303 25.0 3
  194.45934 20.0 2
  205.06926 85.0 10
  247.07941 29.0 3
  289.67621 29.0 3
  307.10263 36.0 4
  312.34982 20.0 2
  339.44916 19.0 2
  355.08167 18.0 2
  362.04303 28.0 3
  368.11392 18.0 2
  369.72812 19.0 2
  377.13312 26.0 3
  389.74734 29.0 3
  408.11136 19.0 2
  416.61777 20.0 2
  423.86829 23.0 3
  429.16534 19.0 2
  444.27042 19.0 2
  468.93134 44.0 5
  468.95883 29.0 3
  475.45273 19.0 2
  476.14935 22.0 3
  489.43076 22.0 3
  489.64389 21.0 3
  499.64307 20.0 2
  504.07822 26.0 3
  512.5058 24.0 3
  522.11444 22.0 3
  522.3728 21.0 3
  537.45599 25.0 3
  552.22858 24.0 3
  558.34991 22.0 3
  558.37695 40.0 5
  558.39264 21.0 3
  559.37067 19.0 2
  559.39514 20.0 2
  561.39435 26.0 3
  561.73633 18.0 2
  563.00568 25.0 3
  565.69446 25.0 3
  607.89923 24.0 3
  647.4209 20.0 2
  652.56213 20.0 2
  668.8205 24.0 3
  669.23358 21.0 3
  704.43976 2423.0 290
  705.4397 1058.0 127
  706.45404 163.0 20
  707.42944 58.0 7
  720.43109 49.0 6
  721.44208 49.0 6
  722.41754 25.0 3
  722.43951 38.0 5
  722.72467 21.0 3
  724.87653 22.0 3
  754.25336 22.0 3
  763.80768 18.0 2
  767.38647 18.0 2
  785.49097 18.0 2
  800.87036 18.0 2
  808.95361 33.0 4
  813.14215 23.0 3
  819.85535 18.0 2
  847.49988 20.0 2
  852.32819 20.0 2
  866.48969 8335.0 999
  866.55243 127.0 15
  867.49371 4185.0 502
  867.60699 18.0 2
  867.8559 20.0 2
  868.1922 21.0 3
  868.47455 433.0 52
  868.49896 756.0 91
  869.50293 171.0 20
  870.50543 45.0 5
  873.02124 18.0 2
  903.09949 19.0 2
  911.50287 19.0 2
  912.4245 19.0 2
  912.49652 7325.0 878
  912.57776 21.0 3
//