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MassBank Record: BML01170

Naringin; LC-ESI-QTOF; MS2; CE 20 ev; [M-H]-

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

ACCESSION: BML01170
RECORD_TITLE: Naringin; LC-ESI-QTOF; MS2; CE 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 ev
AC$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$SPLASH: splash10-004i-0010190000-0d65edf3d110e56554d8
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
  103.0382 24 2
  107.0151 34 3
  113.0297 23 2
  119.0473 36 3
  119.0618 40 3
  131.0173 20 2
  135.7203 24 2
  145.028 60 5
  145.4013 57 5
  151.0053 351 29
  151.0296 27 2
  165.0145 59 5
  167.0276 21 2
  174.999 155 13
  175.4173 20 2
  177.014 75 6
  177.0452 28 2
  179.0505 22 2
  186.8527 30 2
  193.0145 81 7
  193.044 23 2
  211.0214 33 3
  211.7563 40 3
  217.0053 23 2
  227.5484 43 4
  235.0252 225 19
  235.04 37 3
  247.6121 27 2
  253.0361 50 4
  271.0602 1740 145
  271.1039 103 9
  271.1283 45 4
  272.0692 35 3
  274.9813 31 3
  279.0407 34 3
  295.0563 62 5
  313.0652 99 8
  313.0801 176 15
  313.1162 25 2
  336.9804 24 2
  337.0545 21 2
  337.0785 29 2
  339.0711 97 8
  345.1104 50 4
  355.0911 56 5
  357.0854 28 2
  363.0183 34 3
  373.0773 48 4
  373.0994 88 7
  375.9626 62 5
  397.0827 34 3
  415.1024 42 3
  417.1173 34 3
  433.1288 29 2
  433.1447 90 7
  458.9466 28 2
  459.111 1468 122
  459.1666 75 6
  459.1895 92 8
  459.232 38 3
  459.3044 29 2
  459.4151 20 2
  460.1154 48 4
  475.6926 38 3
  510.1906 20 2
  576.3209 28 2
  579.002 24 2
  579.0641 29 2
  579.1707 12022 999
//

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