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MassBank Record: BML01161

Naringin; LC-ESI-QTOF; MS2; CE 10 ev; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: BML01161
RECORD_TITLE: Naringin; LC-ESI-QTOF; MS2; CE 10 ev; [M-H]-
DATE: 2016.01.19 (Created 2012.10.26)
AUTHORS: Cuthbertson DJ, Johnson SR, Lange BM, Institute of Biological Chemistry, Washington State University
LICENSE: CC BY-SA
COMMENT: relative retention time with respect to 9-anthracene Carboxylic Acid is 0.741

CH$NAME: Naringin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C27H32O14
CH$EXACT_MASS: 580.179206
CH$SMILES: CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O
CH$IUPAC: InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3
CH$LINK: CAS 10236-47-2
CH$LINK: CHEMSPIDER 4288
CH$LINK: PUBCHEM CID:4441
CH$LINK: INCHIKEY DFPMSGMNTNDNHN-UHFFFAOYSA-N

AC$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 ev
AC$MASS_SPECTROMETRY: COLLISION_GAS N2
AC$MASS_SPECTROMETRY: SCANNING m/z 100-1000
AC$CHROMATOGRAPHY: COLUMN_NAME Agilent C8 Cartridge Column 2.1X30mm 3.5 micron (guard); Agilent SB-Aq 2.1x50mm 1.8 micron (analytical)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 60 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT linear from 98A/2B at 0 min to 2A/98B at 13 min, hold 6 min at 2A/98B, reequilibration 98A/2B (5 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.6 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.458
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 579
MS$FOCUSED_ION: PRECURSOR_M/Z 579.1719
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-004i-0000090000-a3cace8e92d481d1d176
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  109.0258 40 3
  119.056 29 2
  122.2369 27 2
  136.0208 24 2
  150.999 121 10
  151.0091 27 2
  164.9196 41 3
  177.027 20 2
  212.6374 20 2
  235.027 45 4
  251.2422 26 2
  270.0169 25 2
  271.0624 278 24
  271.4703 24 2
  300.9695 23 2
  312.3286 23 2
  313.0736 32 3
  332.4368 24 2
  337.4548 34 3
  373.0798 22 2
  399.3441 24 2
  417.2992 48 4
  451.3314 22 2
  459.1089 271 23
  459.1825 24 2
  501.1602 25 2
  574.6529 25 2
  579.0342 30 3
  579.0753 53 5
  579.1705 11723 999
//

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