ACCESSION: MSBNK-RIKEN-PR308527
RECORD_TITLE: Ginsenoside Rb3; 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$NAME: Ginsenoside Rb3
CH$COMPOUND_CLASS: Triterpenoids
CH$FORMULA: C₅₃H₉₀O₂₂
CH$EXACT_MASS: 1079.281
CH$SMILES: CCC(C)=CCCC(C)(OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C2CCC2C(C)(C)C(CCC12C)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O
CH$IUPAC: InChI=1S/C53H90O22/c1-8-23(2)10-9-15-53(7,75-48-44(67)40(63)38(61)31(72-48)22-69-46-42(65)35(58)28(57)21-68-46)25-13-16-52(6)24-11-12-32-50(3,4)33(14-17-51(32,5)26(24)18-27(56)34(25)52)73-49-45(41(64)37(60)30(20-55)71-49)74-47-43(66)39(62)36(59)29(19-54)70-47/h10,24-49,54-67H,8-9,11-22H2,1-7H3
CH$LINK: INCHIKEY SNPYJWZTTUVUIS-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 6.186333
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 1123.59057785183

PK$SPLASH: splash10-004j-8910000202-ecec31ae710c13a177b7
PK$NUM_PEAK: 155
PK$PEAK: m/z int. rel.int.
  52.55347 12.0 12
  52.76561 10.0 10
  59.0153 14.0 14
  59.01895 8.0 8
  71.01277 91.0 91
  73.02924 25.0 25
  76.82996 9.0 9
  77.02357 10.0 10
  85.027 8.0 8
  87.00562 18.0 18
  89.0234 281.0 281
  90.02702 19.0 19
  99.0498 8.0 8
  101.02261 166.0 166
  101.03463 9.0 9
  102.02469 20.0 20
  113.02146 111.0 111
  113.02885 23.0 23
  114.02638 8.0 8
  115.03032 11.0 11
  116.02547 8.0 8
  117.01469 16.0 16
  119.03293 72.0 72
  119.03965 19.0 19
  125.02127 27.0 27
  126.03436 12.0 12
  129.01257 10.0 10
  131.0322 216.0 216
  131.69257 11.0 11
  132.03131 8.0 8
  132.60916 13.0 13
  143.03474 39.0 39
  146.48563 16.0 16
  149.04443 1000.0 999
  149.11093 8.0 8
  150.04378 38.0 38
  151.04259 13.0 13
  159.02896 35.0 35
  160.03125 9.0 9
  161.03561 24.0 24
  161.04504 125.0 125
  163.05193 9.0 9
  179.05437 15.0 15
  179.06105 16.0 16
  191.05394 190.0 190
  191.06651 11.0 11
  197.7455 8.0 8
  215.05702 8.0 8
  216.99902 21.0 21
  221.0665 95.0 95
  233.06697 28.0 28
  251.07991 43.0 43
  275.07901 27.0 27
  276.15894 8.0 8
  293.07938 69.0 69
  293.09268 76.0 76
  294.07581 8.0 8
  319.32846 10.0 10
  401.52631 9.0 9
  422.18716 11.0 11
  431.53311 9.0 9
  438.46262 8.0 8
  439.8006 16.0 16
  444.39297 8.0 8
  459.36533 9.0 9
  466.72427 10.0 10
  467.9538 8.0 8
  471.86987 14.0 14
  478.52673 11.0 11
  580.02747 9.0 9
  603.42114 8.0 8
  603.44635 9.0 9
  605.39404 22.0 22
  616.92548 13.0 13
  618.38855 10.0 10
  620.60919 8.0 8
  621.39764 9.0 9
  621.4187 38.0 38
  621.44885 55.0 55
  622.0332 10.0 10
  622.44025 20.0 20
  622.47327 8.0 8
  623.44958 9.0 9
  623.46509 9.0 9
  663.40027 11.0 11
  676.53271 10.0 10
  709.71179 8.0 8
  711.69232 10.0 10
  713.85242 10.0 10
  748.69537 10.0 10
  765.47412 52.0 52
  766.47449 8.0 8
  766.51038 30.0 30
  766.86017 8.0 8
  767.49561 8.0 8
  767.54089 8.0 8
  770.18195 15.0 15
  783.47229 109.0 109
  783.50665 155.0 155
  784.06329 8.0 8
  784.45166 16.0 16
  784.48444 86.0 86
  784.51556 48.0 48
  785.46039 29.0 29
  785.55511 8.0 8
  785.98425 9.0 9
  786.51343 11.0 11
  789.35486 18.0 18
  789.73218 20.0 20
  789.77472 8.0 8
  796.59503 13.0 13
  869.66425 8.0 8
  897.67767 9.0 9
  915.53015 66.0 66
  915.56415 74.0 74
  916.53516 44.0 44
  917.53882 9.0 9
  922.09052 8.0 8
  924.43109 8.0 8
  927.53503 8.0 8
  927.56641 10.0 10
  944.42993 8.0 8
  945.4884 12.0 12
  945.5379 144.0 144
  945.58057 29.0 29
  946.53186 42.0 42
  946.5647 33.0 33
  947.52509 9.0 9
  947.55042 18.0 18
  947.60529 12.0 12
  948.60425 12.0 12
  949.59332 26.0 26
  952.65686 13.0 13
  956.60059 9.0 9
  960.9433 19.0 19
  968.47681 16.0 16
  983.02844 16.0 16
  987.9267 8.0 8
  1017.05188 8.0 8
  1077.38977 10.0 10
  1077.48022 8.0 8
  1077.58411 850.0 849
  1077.72229 8.0 8
  1078.53772 57.0 57
  1078.58398 437.0 437
  1078.64307 74.0 74
  1078.69128 8.0 8
  1079.57922 123.0 123
  1079.61536 76.0 76
  1080.55261 12.0 12
  1080.59033 31.0 31
  1081.37012 8.0 8
  1081.56824 24.0 24
  1081.60803 9.0 9
  1082.58301 8.0 8
//