MassBank Record: JP000136

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CHLOROGENIC ACID; FD-B; MS

Mass Spectrum
Chemical Structure
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ACCESSION: JP000136
RECORD_TITLE: CHLOROGENIC ACID; FD-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: FUKUSHIMA K, INST. FOR CHEMOBIODYNAMICS, CHIBA UNIV.
LICENSE: CC BY-NC-SA

CH$NAME: Chlorogenic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C16H18O9
CH$EXACT_MASS: 354.09507999999999583451426587998867034912109375
CH$SMILES: C1[C@H]([C@H]([C@@H](C[C@@]1(C(=O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O
CH$IUPAC: InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1
CH$LINK: CHEBI 16112
CH$LINK: CHEMBL CHEMBL284616
CH$LINK: CHEMSPIDER 1405788
CH$LINK: INCHIKEY CWVRJTMFETXNAD-JUHZACGLSA-N
CH$LINK: PUBCHEM CID:1794427

AC$INSTRUMENT: Unknown
AC$INSTRUMENT_TYPE: FD-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-0udi-0009000000-378f6298ca0416519525
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  163 1.67 17
  180 3.87 39
  244 1.45 15
  288 3.32 33
  320 1.6 16
  335 1.5 15
  336 26.9 269
  337 4.13 41
  338 3.27 33
  342 3.64 36
  354 99.99 999
  355 41.31 413
  356 9.2 92
  377 1.84 18
  381 1.44 14
//