ACCESSION: MSBNK-RIKEN-PR303810
RECORD_TITLE: Saikosaponin a; 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$NAME: Saikosaponin a
CH$COMPOUND_CLASS: Triterpene saponins
CH$FORMULA: C₄₂H₆₈O₁₃
CH$EXACT_MASS: 780.993
CH$SMILES: C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3C=C[C@]35OC[C@@]6(CCC(C)(C)C[C@@H]36)[C@@H](O)C[C@@]45C)[C@]2(C)CO)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O
CH$IUPAC: InChI=1S/C42H68O13/c1-21-28(46)33(55-34-31(49)30(48)29(47)22(18-43)53-34)32(50)35(52-21)54-27-10-11-37(4)23(38(27,5)19-44)8-12-39(6)24(37)9-13-42-25-16-36(2,3)14-15-41(25,20-51-42)26(45)17-40(39,42)7/h9,13,21-35,43-50H,8,10-12,14-20H2,1-7H3/t21-,22-,23-,24-,25-,26+,27+,28+,29-,30+,31-,32-,33+,34+,35+,37+,38+,39-,40+,41-,42+/m1/s1
CH$LINK: INCHIKEY KYWSCMDFVARMPN-MSSMMRRTSA-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 POSITIVE
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 7.1571
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 781.4732687

PK$SPLASH: splash10-0a4i-0111900000-92e331413886ab5fd218
PK$NUM_PEAK: 104
PK$PEAK: m/z int. rel.int.
  75.04317 15.0 15
  85.02639 20.0 20
  123.11979 14.0 14
  129.05576 12.0 12
  135.00781 19.0 19
  135.11855 14.0 14
  135.5658 14.0 14
  145.05281 17.0 17
  147.06726 15.0 15
  147.11943 14.0 14
  150.13252 17.0 17
  163.05128 17.0 17
  163.05791 20.0 20
  163.14616 17.0 17
  164.93735 19.0 19
  165.12726 14.0 14
  173.13791 13.0 13
  174.132 12.0 12
  175.14952 35.0 35
  175.15709 12.0 12
  187.14146 28.0 28
  187.15269 27.0 27
  193.15994 29.0 29
  197.12502 12.0 12
  199.06535 13.0 13
  205.14912 12.0 12
  205.16084 19.0 19
  205.1696 17.0 17
  208.17368 30.0 30
  225.16724 12.0 12
  227.18068 13.0 13
  231.09212 31.0 31
  231.15433 12.0 12
  233.17937 14.0 14
  233.19499 17.0 17
  239.17148 12.0 12
  240.19159 12.0 12
  242.19073 14.0 14
  248.21129 12.0 12
  249.18036 13.0 13
  249.1922 15.0 15
  251.17662 46.0 46
  253.19325 50.0 50
  255.14861 14.0 14
  255.2061 21.0 21
  257.18561 17.0 17
  257.58636 12.0 12
  259.21048 28.0 28
  267.21518 12.0 12
  269.17996 13.0 13
  271.21246 17.0 17
  274.11014 14.0 14
  291.11224 13.0 13
  293.24124 13.0 13
  307.2532 13.0 13
  309.11685 14.0 14
  311.23056 12.0 12
  323.25775 14.0 14
  329.24628 15.0 15
  329.82523 17.0 17
  351.32477 12.0 12
  352.96701 19.0 19
  361.26874 23.0 23
  361.30853 13.0 13
  365.05212 13.0 13
  367.26245 13.0 13
  383.8674 13.0 13
  389.33237 16.0 16
  390.31821 12.0 12
  397.30234 28.0 28
  397.31693 44.0 44
  398.32281 14.0 14
  401.31235 17.0 17
  407.32709 54.0 54
  407.33926 108.0 108
  408.32217 29.0 29
  408.34625 30.0 30
  410.31674 12.0 12
  410.34543 47.0 47
  419.13925 14.0 14
  419.33432 154.0 154
  420.33041 45.0 45
  420.34601 25.0 25
  423.75977 14.0 14
  425.33469 23.0 23
  437.31976 29.0 29
  437.34372 211.0 211
  438.3045 13.0 13
  438.33487 109.0 109
  438.34735 107.0 107
  439.34006 21.0 21
  439.35568 19.0 19
  439.36865 17.0 17
  440.36322 13.0 13
  455.29462 14.0 14
  455.35214 1000.0 999
  456.33469 17.0 17
  456.36377 260.0 260
  457.33966 26.0 26
  457.35745 30.0 30
  458.35779 18.0 18
  458.37839 14.0 14
  601.33691 13.0 13
  617.42316 19.0 19
//