MassBank Record: PR305208

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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: PR305208
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$SPLASH: splash10-0wmr-3900000000-c50343a9517623014cc1
PK$NUM_PEAK: 72
PK$PEAK: m/z int. rel.int.
  58.00409 16.0 16
  59.01336 181.0 181
  60.01445 39.0 39
  71.01313 200.0 200
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  73.02933 31.0 31
  83.01257 28.0 28
  85.02927 57.0 57
  87.00938 19.0 19
  89.02386 805.0 804
  90.02281 14.0 14
  90.02845 26.0 26
  95.00911 31.0 31
  97.03122 19.0 19
  99.0035 14.0 14
  99.01147 28.0 28
  101.02393 1000.0 999
  102.02428 19.0 19
  103.02802 21.0 21
  103.03873 156.0 156
  112.01628 12.0 12
  112.0218 12.0 12
  113.02066 150.0 150
  113.02647 496.0 496
  114.02515 12.0 12
  115.04231 12.0 12
  119.03496 690.0 689
  120.03841 52.0 52
  120.15418 12.0 12
  125.02282 35.0 35
  125.02797 34.0 34
  127.03596 74.0 74
  131.03564 133.0 133
  137.02171 14.0 14
  138.02992 28.0 28
  143.02861 113.0 113
  143.03699 200.0 200
  144.03568 12.0 12
  145.04286 15.0 15
  145.05312 32.0 32
  149.04521 28.0 28
  159.02747 12.0 12
  161.0437 76.0 76
  162.05119 16.0 16
  163.05815 184.0 184
  163.06482 108.0 108
  164.06033 14.0 14
  171.83038 12.0 12
  179.0567 45.0 45
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  205.07326 284.0 284
  206.06821 19.0 19
  247.09373 12.0 12
  275.08148 14.0 14
  290.08875 17.0 17
  358.67053 17.0 17
  397.32816 17.0 17
  424.15948 21.0 21
  492.34552 49.0 49
  492.35922 21.0 21
  558.36646 12.0 12
  559.36847 41.0 41
  559.38422 55.0 55
  607.40765 15.0 15
  697.98517 13.0 13
  701.18109 14.0 14
  704.42358 109.0 109
  704.45502 149.0 149
  705.448 87.0 87
  706.44788 53.0 53
  707.46442 12.0 12
  866.51184 12.0 12
//