ACCESSION: MSBNK-RIKEN-PR308430
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$SPLASH: splash10-0w29-3910000300-7c9c0561f8a74d94572e
PK$NUM_PEAK: 116
PK$PEAK: m/z int. rel.int.
  59.012 231.0 231
  60.01339 5.0 5
  64.50504 6.0 6
  70.6711 6.0 6
  71.01328 170.0 170
  72.01569 22.0 22
  73.02748 16.0 16
  83.00921 10.0 10
  83.01569 21.0 21
  85.02917 46.0 46
  86.03421 17.0 17
  87.00893 19.0 19
  87.01747 5.0 5
  87.04351 8.0 8
  88.01773 5.0 5
  89.02392 758.0 757
  89.77232 5.0 5
  90.02633 53.0 53
  91.00514 5.0 5
  91.03027 9.0 9
  91.83263 5.0 5
  95.00803 12.0 12
  97.02607 10.0 10
  97.03169 9.0 9
  99.00455 11.0 11
  99.00895 9.0 9
  101.02335 693.0 692
  102.02601 36.0 36
  103.03917 167.0 167
  104.04627 6.0 6
  107.03519 13.0 13
  112.01736 5.0 5
  113.02287 420.0 420
  114.02658 21.0 21
  114.03553 15.0 15
  115.03703 25.0 25
  115.04331 12.0 12
  116.0274 5.0 5
  119.03361 721.0 720
  119.68283 6.0 6
  120.03528 32.0 32
  125.02144 30.0 30
  125.02895 20.0 20
  126.02594 5.0 5
  129.01682 12.0 12
  130.43048 12.0 12
  131.02661 18.0 18
  131.03612 137.0 137
  132.0359 15.0 15
  132.0444 8.0 8
  133.04683 6.0 6
  133.05194 6.0 6
  143.02022 13.0 13
  143.03363 479.0 479
  144.04025 30.0 30
  145.03639 7.0 7
  145.04836 72.0 72
  146.05435 8.0 8
  148.36601 6.0 6
  149.04349 56.0 56
  150.04597 13.0 13
  155.03694 32.0 32
  159.03181 26.0 26
  160.02626 5.0 5
  161.04361 256.0 256
  162.05379 5.0 5
  163.05972 336.0 336
  164.06512 10.0 10
  179.05554 66.0 66
  180.0612 6.0 6
  188.41124 6.0 6
  205.06979 329.0 329
  206.0694 31.0 31
  206.08546 14.0 14
  232.24582 5.0 5
  247.06509 5.0 5
  247.07634 15.0 15
  247.08569 28.0 28
  265.0921 5.0 5
  289.09122 25.0 25
  359.59222 15.0 15
  369.15475 6.0 6
  392.03467 5.0 5
  412.98029 7.0 7
  413.56061 6.0 6
  435.50626 8.0 8
  482.84296 7.0 7
  492.34854 45.0 45
  493.34317 12.0 12
  493.39401 6.0 6
  494.35449 5.0 5
  558.37842 143.0 143
  558.40228 33.0 33
  558.42328 12.0 12
  559.37756 93.0 93
  559.49164 7.0 7
  560.37286 11.0 11
  560.40118 5.0 5
  561.65527 5.0 5
  566.19116 5.0 5
  638.1861 7.0 7
  703.28955 7.0 7
  704.43781 1000.0 999
  705.44049 444.0 444
  706.41827 28.0 28
  706.44513 79.0 79
  706.47955 12.0 12
  707.43713 15.0 15
  720.41711 12.0 12
  720.43811 15.0 15
  721.43756 6.0 6
  722.43024 5.0 5
  866.51093 12.0 12
  867.47607 15.0 15
  867.50037 7.0 7
  893.02307 7.0 7
//