MassBank Record: MCH00004

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

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

ACCESSION: MCH00004
RECORD_TITLE: alpha-Cyano-4-hydroxycinnamic acid; MALDI-TOF; MS; Neg
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] MCH00004.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 NEGATIVE
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$SPLASH: splash10-000l-1900000000-1cda4704431c800521a5
PK$ANNOTATION: m/z ion
  93.03 [M-C4O2NH2]-
  144.05 [M-CO2H]-
  188.03 [M-H]-
  189.03 [M]-
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  49.987842 16957 78
  93.03349 52497 240
  93.125954 13162 60
  144.052078 184733 845
  145.049602 28573 131
  148.580678 43373 198
  188.03422 218516 999
  188.132928 84283 385
  188.25078 39248 179
  188.643956 4930 23
  189.03626 87047 398
  189.140898 12266 56
  190.037688 10252 47
//