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MassBank Record: PS000801

Phenylmethanal, Benzoic aldehyde, Benzaldehyde, Benzenecarbonal, Almond artificial essential oil, Benzoyl hydride, Formylbenzene; LC-ESI-QQ; MS2

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

ACCESSION: PS000801
RECORD_TITLE: Phenylmethanal, Benzoic aldehyde, Benzaldehyde, Benzenecarbonal, Almond artificial essential oil, Benzoyl hydride, Formylbenzene; LC-ESI-QQ; MS2
DATE: 2009.02.09
AUTHORS: Sawada Y, Matsuda F, and Hirai MY. Plant Science Center, RIKEN
LICENSE: CC-BY-NC
COPYRIGHT: Copyright(C) 2008 Plant Science Center, RIKEN
PUBLICATION: Sawada, Y.; Akiyama, K.; Sakata, A.; Kuwahara, A.; Otsuki, H.; Sakurai, T.; Saito, K.; Hirai, M. Y. Widely Targeted Metabolomics Based on Large-Scale MS/MS Data for Elucidating Metabolite Accumulation Patterns in Plants. Plant and Cell Physiology 2008, 50 (1), 37–47. DOI:10.1093/pcp/pcn183
COMMENT: Build 5
COMMENT: Data acquisition and generation is financially supported in part by CREST/JST.
COMMENT: Source compound Nacalai-T, 04006-62.
COMMENT: PRIMe compound in-house ID 8
COMMENT: This spectra was automatically generated from the raw data without manual curation of data quality.
COMMENT: The spectral data and services are available to the research and academic community only.
COMMENT: All users must cite follwing literature in publication(s).

CH$NAME: Phenylmethanal
CH$NAME: Benzoic aldehyde
CH$NAME: Benzaldehyde
CH$NAME: Benzenecarbonal
CH$NAME: Almond artificial essential oil
CH$NAME: Benzoyl hydride
CH$NAME: Formylbenzene
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Other CLASS3 Other
CH$FORMULA: C7H6O
CH$EXACT_MASS: 106.124
CH$SMILES: C1=CC=C(C=C1)C=O
CH$IUPAC: InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H
CH$LINK: CAS 100-52-7
CH$LINK: KEGG C00261
CH$LINK: PUBCHEM CID:240
CH$LINK: INCHIKEY HUMNYLRZRPPJDN-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID8039241

AC$INSTRUMENT: TQD, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 107.1

PK$SPLASH: splash10-0a4i-0900000000-ae1e0ddb2c355ea94682
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  79.0 8646.0 95
  106.0 12607.0 138
  107.0 91361.0 999
//

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