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MassBank Record: PS033401

Mipa, (-)-Isopropanolamine, D-Alaninol, R-(-)-1-Amino-2-propanol, (R)-(-)-1-aminopropan-2-ol; LC-ESI-QQ; MS2

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

ACCESSION: PS033401
RECORD_TITLE: Mipa, (-)-Isopropanolamine, D-Alaninol, R-(-)-1-Amino-2-propanol, (R)-(-)-1-aminopropan-2-ol; 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 SIGMA(Aldrich), A1531(238856).
COMMENT: PRIMe compound in-house ID 334
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$NAME: Mipa
CH$NAME: (-)-Isopropanolamine
CH$NAME: D-Alaninol
CH$NAME: R-(-)-1-Amino-2-propanol
CH$NAME: (R)-(-)-1-aminopropan-2-ol
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Alkane
CH$FORMULA: C3H9NO
CH$EXACT_MASS: 75.111
CH$SMILES: CC(CN)O
CH$IUPAC: InChI=1S/C3H9NO/c1-3(5)2-4/h3,5H,2,4H2,1H3
CH$LINK: CAS 2799-16-8
CH$LINK: KEGG C03194
CH$LINK: PUBCHEM CID:439938
CH$LINK: INCHIKEY HXKKHQJGJAFBHI-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 76.08

PK$SPLASH: splash10-056r-9000000000-93818bc5ba05ac78174b
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  57.0 82582.0 90
  58.0 565538.0 617
  75.0 53696.0 59
  76.0 915055.0 999
//

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