ACCESSION: MSBNK-BS-BS003266
RECORD_TITLE: Protocatechuic aldehyde; LC-ESI-QTOF; MS
DATE: 2017.12.01 (Created 2014.01.10)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: Protocatechuic aldehyde
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₇H₆O₃
CH$EXACT_MASS: 138.0317
CH$SMILES: C1(=C(C(=C(C(=C1C(=O)[H])[H])O[H])O[H])[H])[H]
CH$IUPAC: InChI=1S/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-4,9-10H
CH$LINK: CAS 139-85-5
CH$LINK: COMPTOX DTXSID4074512
CH$LINK: INCHIKEY IBGBGRVKPALMCQ-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:8768

AC$INSTRUMENT: Bruker impact HD
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.013
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8751-1505.13
AC$CHROMATOGRAPHY: COLUMN_NAME Waters Acquity BEH C18 1.7um x 2.1 x 150 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 20/80 at 35 min; 5/95 at 35 min, 5/95 at 38 min; 95/5 at 38.1 min, 95/5 at 45 min
AC$CHROMATOGRAPHY: FLOW_RATE FLOW_RATE 560 uL / min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.05% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.05 % formic acid
AC$CHROMATOGRAPHY: RETENTION_TIME 65.4 sec

MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-000i-0900000000-03d9e2dbe57c9bcfb9ab
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  137.0243 999 999
  138.0278 63 63
  151.0029 22 22
  153.0190 24 24
  327.9662 112 112
  666.0181 33 33
//