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MassBank Record: BML01061

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

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

ACCESSION: BML01061
RECORD_TITLE: Shikimic acid; 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 0.052

CH$NAME: Shikimic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C7H10O5
CH$EXACT_MASS: 174.052823
CH$SMILES: C1C(C(C(C=C1C(=O)O)O)O)O
CH$IUPAC: InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)
CH$LINK: CAS 138-59-0
CH$LINK: CHEMSPIDER 1063
CH$LINK: PUBCHEM CID:1094
CH$LINK: INCHIKEY JXOHGGNKMLTUBP-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 0.386
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 111
MS$FOCUSED_ION: PRECURSOR_M/Z 173.0455
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-03dr-0900000000-a346cf764cfd1abc7bc8
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  101.0231 28 16
  111.0108 58 34
  111.0448 1725 999
  111.0717 38 22
  111.0958 26 15
  111.1421 22 13
  113.0251 67 39
  129.0198 179 104
  129.0554 101 58
  131.8143 21 12
  137.0237 1197 693
  137.058 44 25
  137.0799 21 12
  143.0359 220 127
  154.9467 47 27
  155.036 594 344
  161.1449 27 16
  172.9605 28 16
  173.0448 799 463
//

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