ACCESSION: MSBNK-BS-BS001029
RECORD_TITLE: 3-O-Neohesperidoside Kaempferol (NMR); LC-ESI-QTOF; MS2; CE:38 eV; [M-H]-
DATE: 2017.12.01 (Created 2013.12.09)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: 3-O-Neohesperidoside Kaempferol (NMR)
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₂₇H₃₀O₁₅
CH$EXACT_MASS: 594.1585
CH$SMILES: C1(=CC(=C2C(=C1)OC(=C(C2=O)O[C@@H]3O[C@@H]([C@H]([C@@H]([C@H]3O[C@@H]4O[C@H]([C@@H]([C@H]([C@H]4O)O)O)C)O)O)CO)C5=CC=C(C=C5)O)O)O
CH$IUPAC: InChI=1S/C27H30O15/c1-9-17(32)20(35)22(37)26(38-9)42-25-21(36)18(33)15(8-28)40-27(25)41-24-19(34)16-13(31)6-12(30)7-14(16)39-23(24)10-2-4-11(29)5-3-10/h2-7,9,15,17-18,20-22,25-33,35-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,22+,25+,26-,27-/m0/s1
CH$LINK: INCHIKEY OHOBPOYHROOXEI-JWMUNMLDSA-N
CH$LINK: PUBCHEM CID:5318761

AC$INSTRUMENT: Bruker impact HD
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 38 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.017
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 100-2000
AC$CHROMATOGRAPHY: COLUMN_NAME Waters Acquity BEH C18 1.7um x 2.1 x 150 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 20/80 at 35 min; 5/95 at 35 min, 5/95 at 38 min; 95/5 at 38.1 min, 95/5 at 45 min
AC$CHROMATOGRAPHY: FLOW_RATE FLOW_RATE 560 uL / min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.05% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.05 % formic acid
AC$CHROMATOGRAPHY: RETENTION_TIME 313.2 sec

MS$FOCUSED_ION: PRECURSOR_M/Z 593.1218
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-053s-0091100000-6b198aa482b1d9e3dee8
PK$NUM_PEAK: 92
PK$PEAK: m/z int. rel.int.
  107.0165 1 1
  107.0196 1 1
  132.0275 1 1
  135.0143 1 1
  151.0104 9 9
  152.0166 1 1
  159.0522 1 1
  163.0099 1 1
  164.0204 1 1
  179.0066 6 6
  180.0123 1 1
  185.0700 1 1
  200.0557 1 1
  211.0506 2 2
  215.0431 1 1
  226.0366 5 5
  227.0449 268 268
  228.0479 39 39
  229.0274 1 1
  229.0586 19 19
  230.0342 1 1
  230.0623 3 3
  231.0395 1 1
  239.0454 7 7
  240.0511 2 2
  241.0244 1 1
  241.0603 2 2
  242.0325 3 3
  243.0403 14 14
  244.0445 3 3
  245.0558 3 3
  254.0336 5 5
  254.6613 1 1
  255.0065 1 1
  255.0408 526 526
  256.0453 104 104
  257.0531 24 24
  258.0555 3 3
  259.0334 1 1
  267.0415 1 1
  270.0259 2 2
  271.0365 193 193
  272.0398 31 31
  273.0445 8 8
  274.0551 1 1
  281.0556 1 1
  282.0287 1 1
  282.0601 1 1
  283.0365 27 27
  283.8749 1 1
  284.0450 999 999
  284.6041 1 1
  285.0498 250 250
  286.0520 33 33
  287.0555 3 3
  287.0663 1 1
  288.0404 1 1
  298.0245 1 1
  299.0328 415 415
  300.0375 93 93
  301.0475 240 240
  302.0517 35 35
  303.0522 6 6
  309.0535 2 2
  310.0527 1 1
  311.0721 1 1
  325.0726 1 1
  326.0566 2 2
  327.0650 5 5
  328.0652 1 1
  339.0704 1 1
  363.1202 1 1
  369.0718 1 1
  393.0812 1 1
  401.1053 1 1
  411.0873 1 1
  429.1004 12 12
  430.1079 5 5
  431.1127 2 2
  431.1241 1 1
  445.0968 6 6
  446.0390 1 1
  446.1058 200 200
  447.1118 175 175
  448.1141 34 34
  449.1171 5 5
  450.1277 1 1
  473.1311 3 3
  593.1782 146 146
  594.1813 36 36
  595.1815 9 9
  596.1843 2 2
//