ACCESSION: MSBNK-RIKEN-PR303823
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$SPLASH: splash10-0a4i-0110900000-63692296aafefdf5c8ac
PK$NUM_PEAK: 101
PK$PEAK: m/z int. rel.int.
  75.04002 17.0 17
  75.0452 15.0 15
  83.05209 16.0 16
  85.0254 13.0 13
  99.04646 13.0 13
  101.063 13.0 13
  111.03837 17.0 17
  111.08027 26.0 26
  129.06332 12.0 12
  135.11664 41.0 41
  145.04326 18.0 18
  145.05313 32.0 32
  145.10658 35.0 35
  146.05333 23.0 23
  147.11934 13.0 13
  149.13101 26.0 26
  150.136 12.0 12
  157.09488 19.0 19
  157.10526 14.0 14
  159.11224 12.0 12
  161.13458 15.0 15
  163.06606 21.0 21
  171.11378 15.0 15
  172.92809 14.0 14
  187.14629 49.0 49
  193.15852 32.0 32
  199.054 20.0 20
  205.15355 13.0 13
  207.17874 14.0 14
  209.08424 12.0 12
  214.16293 21.0 21
  215.188 12.0 12
  217.07288 14.0 14
  223.18434 29.0 29
  226.15802 14.0 14
  227.1776 12.0 12
  227.18616 13.0 13
  233.18413 13.0 13
  234.20164 12.0 12
  235.17073 25.0 25
  237.18921 21.0 21
  239.17897 14.0 14
  241.1846 19.0 19
  241.20226 15.0 15
  241.21408 13.0 13
  241.24524 14.0 14
  244.93521 24.0 24
  251.1859 46.0 46
  252.19739 16.0 16
  253.20062 31.0 31
  255.09607 24.0 24
  255.20515 15.0 15
  255.21352 14.0 14
  259.20242 12.0 12
  265.19656 19.0 19
  267.21512 36.0 36
  271.19818 14.0 14
  285.17038 12.0 12
  287.20239 15.0 15
  297.49939 14.0 14
  318.25287 12.0 12
  321.25714 14.0 14
  325.24963 15.0 15
  333.20651 13.0 13
  361.29248 16.0 16
  381.30887 16.0 16
  389.32556 49.0 49
  390.33191 19.0 19
  397.30902 67.0 67
  397.32785 13.0 13
  401.27927 14.0 14
  401.30658 19.0 19
  403.34897 18.0 18
  407.32489 111.0 111
  407.33972 38.0 38
  408.32761 29.0 29
  419.33282 201.0 201
  419.35858 18.0 18
  420.3356 106.0 106
  424.8486 16.0 16
  425.33087 13.0 13
  437.34393 553.0 552
  438.31595 16.0 16
  438.33975 76.0 76
  438.36136 80.0 80
  439.35458 61.0 61
  455.23724 13.0 13
  455.35455 1000.0 999
  456.314 16.0 16
  456.35022 165.0 165
  456.36536 125.0 125
  457.34259 16.0 16
  457.35812 71.0 71
  553.37915 19.0 19
  565.37317 21.0 21
  582.42517 14.0 14
  599.39075 13.0 13
  601.41486 16.0 16
  617.42291 12.0 12
  763.45093 13.0 13
  764.45972 16.0 16
//