MassBank Record: MSBNK-RIKEN-PR040236
ACCESSION: MSBNK-RIKEN-PR040236
RECORD_TITLE: 4-Methoxycinnamic acid; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+H-H2O]+
DATE: 2016.01.19 (Created 2008.04.25, modified 2011.05.06)
AUTHORS: Matsuda F, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
CH$NAME: 4-Methoxycinnamic acid
CH$NAME: 3-(4-methoxyphenyl)prop-2-enoic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C10H10O3
CH$EXACT_MASS: 178.06299
CH$SMILES: COC1=CC=C(C=C1)/C=C/C(=O)O
CH$IUPAC: InChI=1S/C10H10O3/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-7H,1H3,(H,11,12)/b7-4+
CH$LINK: CAS
943-89-5
CH$LINK: PUBCHEM
CID:699414
CH$LINK: INCHIKEY
AFDXODALSZRGIH-QPJJXVBHSA-N
CH$LINK: COMPTOX
DTXSID1046059
AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SCANNING 1.0 sec/scan (m/z = 50-1000)
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)
MS$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 161.1
MS$FOCUSED_ION: ION_TYPE [M+H-H2O]+
MS$DATA_PROCESSING: WHOLE MassLynx 4.1
PK$SPLASH: splash10-03e9-1900000000-53a3d7a661e7d42fabbf
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
77.0385 208.3 116
77.0834 42.43 23
79.0546 230 128
79.1013 51.17 28
90.0460 349.3 194
90.0954 69.1 38
103.0541 281.2 156
103.1067 42.98 23
105.0696 115.1 64
118.0413 560.8 312
118.0982 85.56 47
133.0651 1485 828
133.1256 281.2 156
161.0603 1790 999
161.1268 304.1 169
//