ACCESSION: MSBNK-RIKEN_ReSpect-PS049701
RECORD_TITLE: Dimethylnitromethane, 2-nitropropane, Isonitropropane, 2-NP, Nitroisopropane; 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 Aldrich, 130265.
COMMENT: PRIMe compound in-house ID H0094
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$NAME: Dimethylnitromethane
CH$NAME: 2-nitropropane
CH$NAME: Isonitropropane
CH$NAME: 2-NP
CH$NAME: Nitroisopropane
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Alkane CLASS3 Propane
CH$FORMULA: C₃H₇NO₂
CH$EXACT_MASS: 89.094
CH$SMILES: CC(C)[N+](=O)[O-]
CH$IUPAC: InChI=1S/C3H7NO2/c1-3(2)4(5)6/h3H,1-2H3
CH$LINK: CAS 79-46-9
CH$LINK: KEGG C02116
CH$LINK: PUBCHEM CID:398
CH$LINK: INCHIKEY FGLBSLMDCBOPQK-UHFFFAOYSA-N

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 89.1

PK$SPLASH: splash10-0002-9000000000-22faf50b9e3a11c4eb69
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  41.0 7361.0 64
  42.0 27598.0 239
  43.0 23052.0 199
  46.0 23353.0 202
  47.0 106747.0 923
  48.0 115572.0 999
  71.0 3596.0 31
  89.0 4697.0 41
//