ACCESSION: MSBNK-BS-BS003136
RECORD_TITLE: Hydrocinnamic acid; LC-ESI-QTOF; MS
DATE: 2017.12.01 (Created 2013.09.04)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: Hydrocinnamic acid
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₉H₁₀O₂
CH$EXACT_MASS: 150.0681
CH$SMILES: C1(=C(C(=C(C(=C1[H])[H])C(C(C(=O)O[H])([H])[H])([H])[H])[H])[H])[H]
CH$IUPAC: InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)
CH$LINK: CAS 501-52-0
CH$LINK: COMPTOX DTXSID2047064
CH$LINK: INCHIKEY XMIIGOLPHOKFCH-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:107

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 0.03
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8772-3005.4
AC$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 470.4 sec

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

PK$SPLASH: splash10-00dj-0229210000-3bd038d0275527aaf06e
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  149.061 507 507
  150.064 42 42
  217.048 140 140
  231.984 56 56
  248.987 43 43
  251.002 41 41
  279.019 140 140
  285.036 37 37
  305.137 50 50
  321.111 999 999
  322.114 184 184
  323.116 32 32
  339.988 31 31
  343.966 37 37
  355.060 31 31
  382.051 165 165
  383.081 127 127
  384.086 38 38
  387.103 31 31
  389.098 49 49
  399.055 42 42
  415.097 31 31
  444.051 217 217
  445.055 48 48
  448.029 31 31
  487.144 86 86
  493.160 58 58
  548.115 148 148
  549.115 53 53
  561.145 32 32
  652.175 71 71
  659.194 38 38
  665.210 62 62
  837.262 35 35
//