MassBank Record: JP000136



 CHLOROGENIC ACID; FD-B; MS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

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: 354.09508 CH$SMILES: Oc(c1)c(O)cc(C=CC(=O)OC([H])(C2)C([H])(O)C([H])(O)CC(O)(C(O)=O)2)c1 CH$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
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 //