MassBank Record: PR305220

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alpha-Solanine; LC-ESI-QTOF; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: PR305220
RECORD_TITLE: alpha-Solanine; LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-SA NC
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: 868.0710000000000263753463514149188995361328125
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 4.95765
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 912.49622355183
MS$FOCUSED_ION: PRECURSOR_TYPE [M+HCOO]-

PK$SPLASH: splash10-0w2i-3900000100-a4b295f023ff7746ebb4
PK$NUM_PEAK: 75
PK$PEAK: m/z int. rel.int.
  59.01345 191.0 191
  67.27709 20.0 20
  71.0116 162.0 162
  73.02835 35.0 35
  81.035 23.0 23
  83.01022 28.0 28
  83.01788 33.0 33
  85.02975 128.0 128
  87.00751 26.0 26
  89.02383 1000.0 999
  90.02523 58.0 58
  91.02473 13.0 13
  95.01717 31.0 31
  101.02409 874.0 873
  103.03022 15.0 15
  103.04087 158.0 158
  103.05036 11.0 11
  104.04655 17.0 17
  107.03445 14.0 14
  112.02036 17.0 17
  113.02393 563.0 562
  113.15714 14.0 14
  115.04247 78.0 78
  116.05151 25.0 25
  119.03487 653.0 652
  119.64317 13.0 13
  120.03679 61.0 61
  125.02182 27.0 27
  131.03365 136.0 136
  132.04117 17.0 17
  133.05281 14.0 14
  143.03479 496.0 496
  144.03278 14.0 14
  145.05486 15.0 15
  149.04294 52.0 52
  159.02878 39.0 39
  161.04597 211.0 211
  162.03519 14.0 14
  163.06126 253.0 253
  163.07835 13.0 13
  164.06258 60.0 60
  165.06178 15.0 15
  179.05246 53.0 53
  179.06396 38.0 38
  205.06747 176.0 176
  205.07716 118.0 118
  206.07751 13.0 13
  207.0732 15.0 15
  233.06531 14.0 14
  247.09343 19.0 19
  275.06335 13.0 13
  275.07791 13.0 13
  278.25235 14.0 14
  286.86395 29.0 29
  343.85159 15.0 15
  492.36099 28.0 28
  494.35413 19.0 19
  558.37659 66.0 66
  559.39465 14.0 14
  704.42621 482.0 482
  704.46283 84.0 84
  705.38873 13.0 13
  705.427 93.0 93
  705.44415 52.0 52
  705.47363 32.0 32
  706.42377 49.0 49
  706.44641 31.0 31
  866.48315 121.0 121
  867.4809 14.0 14
  868.362 14.0 14
  868.50836 17.0 17
  903.49152 20.0 20
  910.479 19.0 19
  912.4892 282.0 282
  912.52112 81.0 81
//