MassBank Record: MCH00005

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alpha-Cyano-4-hydroxycinnamic acid; MALDI-TOF; MS; Pos

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MCH00005
RECORD_TITLE: alpha-Cyano-4-hydroxycinnamic acid; MALDI-TOF; MS; Pos
DATE: 2016.01.19 (Created 2010.10.06, modified 2011.05.11)
AUTHORS: Wada Y, Osaka Medical Center for Maternal and Child Health
LICENSE: CC BY-SA
COMMENT: Profile spectrum of this record is given as a JPEG file.
COMMENT: [Profile] MCH00005.jpg

CH$NAME: alpha-cyano-4-hydroxycinnamic acid
CH$COMPOUND_CLASS: Non-Natural Product
CH$FORMULA: C10H7NO3
CH$EXACT_MASS: 189.04259
CH$SMILES: C1=CC(=CC=C1/C=C(\C#N)/C(=O)O)O
CH$IUPAC: InChI=1S/C10H7NO3/c11-6-8(10(13)14)5-7-1-3-9(12)4-2-7/h1-5,12H,(H,13,14)/b8-5+
CH$LINK: INCHIKEY AFVLVVWMAFSXCK-VMPITWQZSA-N
CH$LINK: PUBCHEM CID:5328791

AC$INSTRUMENT: Voyager DE-PRO, Applied Biosystems
AC$INSTRUMENT_TYPE: MALDI-TOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: LASER UV 337 nm nitrogen lazer, 20 Hz, 10 nsec
AC$MASS_SPECTROMETRY: SAMPLE_DRIPPING saturated
AC$CHROMATOGRAPHY: SOLVENT 50% acetonitrile

PK$SPLASH: splash10-00di-0911000000-bad95f92d8722ed2f096
PK$ANNOTATION: m/z ion
  146.06 [M-CO2+H]+
  172.04 [M-H2O+H]+
  190.04 [M+H]+
  212.02 [M+Na]+
  234.00 [M-H+2Na]+
  379.09 [2M+H]+
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  122.05402 5940 25
  144.057998 29004 120
  145.058852 6565 27
  146.055956 83901 347
  147.05068 24242 100
  172.041084 241835 999
  173.040474 69094 285
  173.385838 5969 25
  174.047758 10941 45
  189.041715 12107 50
  190.044203 89593 370
  191.050584 25206 104
  192.060763 10807 45
  212.023681 37521 155
  213.030044 4977 21
  215.149303 28833 119
  234.009679 15019 62
  288.290159 20038 83
  294.087107 5904 24
  312.365808 7177 30
  316.326063 6033 25
  335.107826 15178 63
  368.431678 8866 37
  379.094165 68222 282
  380.102079 14930 62
//