ACCESSION: MSBNK-BS-BS003267
RECORD_TITLE: Protocatechuic aldehyde; LC-ESI-QTOF; MS; CE:10 eV; [M-H]-
DATE: 2017.12.01 (Created 2013.11.07)
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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.02
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8808-2005.27
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$SPLASH: splash10-002r-0905000000-7987816fb8648b0eea18
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  136.0159 69 69
  137.0239 999 999
  138.0271 74 74
  151.0029 17 17
  192.9591 14 14
  220.9757 23 23
  299.0131 48 48
  325.9717 31 31
  326.9721 27 27
  327.9677 557 557
  328.9702 81 81
  329.9710 16 16
  487.9796 11 11
  509.9639 12 12
//