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MassBank Record: BML01627

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

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

ACCESSION: BML01627
RECORD_TITLE: Limocitrin; 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 1.072

CH$NAME: Limocitrin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C17H14O8
CH$EXACT_MASS: 346.068867
CH$SMILES: COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)OC)O)O
CH$IUPAC: InChI=1S/C17H14O8/c1-23-11-5-7(3-4-8(11)18)15-14(22)13(21)12-9(19)6-10(20)16(24-2)17(12)25-15/h3-6,18-20,22H,1-2H3
CH$LINK: CAS 489-33-8
CH$LINK: CHEMSPIDER 4590163
CH$LINK: PUBCHEM CID:5489485
CH$LINK: INCHIKEY IBXCKSUZOFKGSB-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID80197629

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 7.905
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 330
MS$FOCUSED_ION: PRECURSOR_M/Z 345.0616
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-001i-0009000000-92129baf970b23db0539
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
  110.0001 37 8
  124.9908 26 5
  131.5369 28 6
  139.0039 22 5
  148.1172 21 4
  149.015 21 4
  149.0313 22 5
  164.9853 36 7
  165.9887 48 10
  171.0496 38 8
  175.0001 53 11
  177.9923 57 12
  178.9901 22 5
  187.0365 136 28
  192.0012 21 4
  193.9898 21 4
  200.4597 26 5
  203.0231 21 4
  204.034 24 5
  204.049 34 7
  218.0494 46 9
  228.0205 30 6
  232.0418 29 6
  232.0579 25 5
  257.0429 20 4
  270.0243 40 8
  271.0281 55 11
  273.0398 67 14
  276.9316 28 6
  285.0269 36 7
  285.0421 27 6
  286.0162 30 6
  286.0527 67 14
  287.0154 78 16
  301.0337 39 8
  314.8345 49 10
  315.0142 728 149
  315.0666 32 7
  315.9199 21 4
  329.0217 34 7
  329.9558 36 7
  329.9773 37 8
  330.0375 4883 999
  330.0908 291 60
  330.1297 56 11
  330.1673 60 12
  330.2102 44 9
  330.2624 22 5
  330.4015 23 5
  330.4357 49 10
  330.4645 33 7
  330.5143 27 6
  330.5374 22 5
  330.5688 43 9
  330.6636 63 13
  330.7198 32 7
  331.1083 30 6
  331.2193 26 5
  345.063 501 102
//

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