MassBank Record: MSBNK-RIKEN_ReSpect-PS081405
ACCESSION: MSBNK-RIKEN_ReSpect-PS081405
RECORD_TITLE: Phosphocholine,1-Decanoyl-2-Hydroxy-sn-Glycero-3- , 1-decanoyl-sn-glycero-3-phosphocholine, 1-Decanoyl-2-Hydroxy-sn-Glycero-3-Phosphocholine, 10:0 LysoPC, 1-Decanoyllysolecithin, 1-Capryl-2-lysophosphatidylcholine; 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 Avanti, 855375P.
COMMENT: PRIMe compound in-house ID S0251
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$NAME: Phosphocholine,1-Decanoyl-2-Hydroxy-sn-Glycero-3-
CH$NAME: 1-decanoyl-sn-glycero-3-phosphocholine
CH$NAME: 1-Decanoyl-2-Hydroxy-sn-Glycero-3-Phosphocholine
CH$NAME: 10:0 LysoPC
CH$NAME: 1-Decanoyllysolecithin
CH$NAME: 1-Capryl-2-lysophosphatidylcholine
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Phospholipid CLASS3 Phosphocholine
CH$FORMULA: C18H38NO7P
CH$EXACT_MASS: 411.478
CH$SMILES: CCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O
CH$IUPAC: InChI=1S/C18H38NO7P/c1-5-6-7-8-9-10-11-12-18(21)24-15-17(20)16-26-27(22,23)25-14-13-19(2,3)4/h17,20H,5-16H2,1-4H3
CH$LINK: CAS
22248-63-1
CH$LINK: PUBCHEM
CID:22851442
CH$LINK: INCHIKEY
SECPDKKEUKDCPG-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 50
MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 412.5
PK$SPLASH: splash10-0uei-4900000000-b15f615cbab8299eeb80
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
43.0 12162.0 82
57.0 18925.0 127
59.0 7276.0 49
60.0 22764.0 153
71.0 18931.0 127
85.0 17066.0 114
86.0 86154.0 578
95.0 5870.0 39
103.0 24627.0 165
104.0 148991.0 999
124.0 12370.0 83
125.0 34161.0 229
166.0 8553.0 57
183.0 37002.0 248
184.0 100163.0 672
229.0 5220.0 35
//