ACCESSION: MSBNK-RIKEN-PR303359
RECORD_TITLE: NP-000002(10); 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$NAME: NP-000002(10)
CH$COMPOUND_CLASS: Flavonoid 8-C-glycosides
CH$FORMULA: C₂₇H₃₀O₁₅
CH$EXACT_MASS: 594.522
CH$SMILES: OCC1OC(C(O)C(O)C1O)C1=C(O)C(C2OC(CO)C(O)C(O)C2O)=C2OC(=CC(=O)C2=C1O)C1=CC=C(O)C=C1
CH$IUPAC: InChI=1S/C27H30O15/c28-6-12-17(32)21(36)23(38)26(41-12)15-19(34)14-10(31)5-11(8-1-3-9(30)4-2-8)40-25(14)16(20(15)35)27-24(39)22(37)18(33)13(7-29)42-27/h1-5,12-13,17-18,21-24,26-30,32-39H,6-7H2
CH$LINK: INCHIKEY FIAAVMJLAGNUKW-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 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 3.302967
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 595.1657467

PK$SPLASH: splash10-004i-0009710000-8cc7e609ba7753407c61
PK$NUM_PEAK: 211
PK$PEAK: m/z int. rel.int.
  85.0304 19.0 19
  103.03793 13.0 13
  107.71055 22.0 22
  163.0387 16.0 16
  184.57053 15.0 15
  231.21082 14.0 14
  233.57965 53.0 53
  259.69791 27.0 27
  291.04715 18.0 18
  294.04242 23.0 23
  294.98929 19.0 19
  295.04562 34.0 34
  295.06503 102.0 102
  296.05685 15.0 15
  296.07901 42.0 42
  299.09601 15.0 15
  307.0614 202.0 202
  307.96082 13.0 13
  308.06308 53.0 53
  308.07944 20.0 20
  309.07275 24.0 24
  310.09235 13.0 13
  310.17606 15.0 15
  312.96994 34.0 34
  313.0675 36.0 36
  321.05893 22.0 22
  322.09604 13.0 13
  324.84155 18.0 18
  325.03683 17.0 17
  325.07208 1000.0 999
  326.0527 15.0 15
  326.07837 177.0 177
  326.41803 19.0 19
  327.07285 26.0 26
  327.09283 15.0 15
  327.13956 17.0 17
  329.08926 24.0 24
  333.08176 32.0 32
  337.05392 122.0 122
  337.07349 173.0 173
  338.06216 24.0 24
  338.07864 42.0 42
  338.08987 22.0 22
  339.01566 13.0 13
  347.091 68.0 68
  348.0925 27.0 27
  348.10916 15.0 15
  348.155 13.0 13
  348.8349 14.0 14
  349.06995 193.0 193
  349.08203 166.0 166
  350.07141 67.0 67
  350.08405 30.0 30
  351.03558 20.0 20
  351.05524 31.0 31
  351.07504 78.0 78
  351.09244 13.0 13
  351.44257 13.0 13
  353.0546 21.0 21
  355.07712 207.0 207
  355.09222 60.0 60
  356.09009 73.0 73
  360.06082 32.0 32
  361.04346 18.0 18
  361.073 103.0 103
  361.0871 49.0 49
  362.05484 25.0 25
  362.07062 24.0 24
  362.08676 37.0 37
  363.07288 64.0 64
  363.09088 96.0 96
  365.07504 20.0 20
  365.10092 53.0 53
  366.11935 35.0 35
  373.05032 18.0 18
  373.07422 43.0 43
  375.01996 47.0 47
  375.09854 41.0 41
  376.10104 39.0 39
  377.42325 23.0 23
  379.0358 19.0 19
  379.0719 408.0 408
  379.0874 446.0 446
  380.08139 185.0 185
  381.0798 20.0 20
  385.06744 15.0 15
  388.09525 21.0 21
  389.05927 14.0 14
  389.09705 21.0 21
  391.04736 16.0 16
  391.07761 294.0 294
  391.09207 89.0 89
  392.06738 14.0 14
  392.09296 150.0 150
  393.02567 13.0 13
  393.08157 33.0 33
  397.07874 57.0 57
  397.10236 16.0 16
  399.28815 17.0 17
  403.07208 116.0 116
  403.09125 218.0 218
  404.06668 20.0 20
  404.08728 13.0 13
  404.10422 13.0 13
  405.61377 15.0 15
  409.07053 96.0 96
  409.08597 284.0 284
  409.10007 335.0 335
  410.09689 50.0 50
  410.21375 21.0 21
  411.95578 19.0 19
  412.12207 13.0 13
  413.12372 27.0 27
  415.0704 30.0 30
  415.10782 18.0 18
  415.509 13.0 13
  416.10818 20.0 20
  417.10345 51.0 51
  419.06851 20.0 20
  421.09369 351.0 351
  422.08783 44.0 44
  423.07764 22.0 22
  424.0881 16.0 16
  427.03473 15.0 15
  427.06808 27.0 27
  427.09174 222.0 222
  427.1077 251.0 251
  428.11679 21.0 21
  429.0954 50.0 50
  430.10834 21.0 21
  431.11325 19.0 19
  431.13364 27.0 27
  433.09811 72.0 72
  434.09427 16.0 16
  435.10358 34.0 34
  437.09305 22.0 22
  438.08179 13.0 13
  439.10077 251.0 251
  439.11746 70.0 70
  440.1091 40.0 40
  441.09387 43.0 43
  441.11649 40.0 40
  443.0751 15.0 15
  445.08081 31.0 31
  445.10721 61.0 61
  445.13379 16.0 16
  446.10291 48.0 48
  447.07437 15.0 15
  447.09146 29.0 29
  449.10889 21.0 21
  449.12598 33.0 33
  450.11716 23.0 23
  450.72049 15.0 15
  451.09515 13.0 13
  452.10263 14.0 14
  457.09085 133.0 133
  457.12344 173.0 173
  458.04581 18.0 18
  458.10004 24.0 24
  458.12695 99.0 99
  459.11377 15.0 15
  459.12582 44.0 44
  462.07715 26.0 26
  463.05209 15.0 15
  463.08661 94.0 94
  463.10947 33.0 33
  464.09122 21.0 21
  464.10999 33.0 33
  464.1264 22.0 22
  465.11047 21.0 21
  467.11282 13.0 13
  469.08435 93.0 93
  470.11597 13.0 13
  475.07239 39.0 39
  475.09006 30.0 30
  475.11691 80.0 80
  481.0563 15.0 15
  481.11639 173.0 173
  481.14368 20.0 20
  482.1131 88.0 88
  482.431 26.0 26
  487.09988 65.0 65
  487.12524 27.0 27
  488.10342 16.0 16
  488.13077 15.0 15
  489.61197 15.0 15
  497.09964 13.0 13
  499.11255 13.0 13
  499.14117 25.0 25
  499.1593 24.0 24
  500.1427 22.0 22
  505.11526 53.0 53
  506.09 24.0 24
  506.10312 25.0 25
  506.12088 15.0 15
  509.12747 13.0 13
  511.11386 109.0 109
  511.13562 17.0 17
  512.13208 18.0 18
  523.11951 185.0 185
  524.10236 53.0 53
  524.14246 64.0 64
  530.14136 21.0 21
  541.11804 27.0 27
  541.13824 16.0 16
  541.16919 26.0 26
  541.31342 15.0 15
  542.1228 15.0 15
  542.13422 24.0 24
  543.13947 24.0 24
  559.1355 47.0 47
//