ACCESSION: MSBNK-MSSJ-MSJ00192
RECORD_TITLE: 1-(9Z-Octadecenoyl)-sn-glycero-3-phosphocholine; MALDI-QITTOF; MS3; POSITIVE; [M+H+O]+; Low-energy CID
DATE: 2020.01.25
AUTHORS: Hidenori Takahashi, Mass Spectrometry Research Laboratory, Shimadzu Corporation, 1 Nishinokyo-Kuwabaracho Nakagyo-ku, Kyoto, 604-8511, Japan.
LICENSE: CC BY
COPYRIGHT: Hidenori Takahashi, Mass Spectrometry Research Laboratory, Shimadzu Corporation, 1 Nishinokyo-Kuwabaracho Nakagyo-ku, Kyoto, 604-8511, Japan.
PUBLICATION: Hidenori Takahashi, Yuji Shimabukuro, Daiki Asakawa, Shosei Yamauchi, Sadanori Sekiya, Shinichi Iwamoto, Motoi Wada, Koichi Tanaka, "Structural Analysis of Phospholipid Using Hydrogen Abstraction Dissociation and Oxygen Attachment Dissociation in Tandem Mass Spectrometry", Anal. Chem., 90 (12), 7230-7238 (2018). DOI:10.1021/acs.analchem.8b00322.
COMMENT: This mass spectral data is shown in Figure S7 of the publication.
COMMENT: Figure S7 shows that O attached precursor ions, [M+H+O*]+, are predominantly in the epoxide form. The [M+H+O*]+ ion is the product that [M+H]+ reacts with H2O microwave discharge (MSJ00187). The products of microwave discharge are mixture of gas-phase H*, OH*, and 3O (triplet O) radicals.
COMMENT: The instrument consists of QIT-TOF where Q selects [M+H]+ ion, IT is an ion trap chamber for the reaction of HAD, and TOF analyzes the product ions.
COMMENT: MS data of the substance is MSJ00178; Figure 1(A) Inset in the publication.
COMMENT: The sample was injected by direct infusion of methanol solution.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 19HP8024 to the Mass Spectrometry Society of Japan.
COMMENT: The lipid standard was purchased from Avanti Polar Lipids (Alabaster, AL).

CH$NAME: Lyso-PC 18:1(9Z)
CH$NAME: 1-(9Z-Octadecenoyl)-sn-glycero-3-phosphocholine
CH$COMPOUND_CLASS: Natural product; Phospholipid
CH$FORMULA: C₂₆H₅₂NO₇P
CH$EXACT_MASS: 521.3481
CH$SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O
CH$IUPAC: InChI=1S/C26H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h12-13,25,28H,5-11,14-24H2,1-4H3/b13-12-/t25-/m1/s1
CH$LINK: CHEMSPIDER 17240641
CH$LINK: INCHIKEY YAMUFBLWGFFICM-PTGWMXDISA-N
CH$LINK: PUBCHEM CID:16081932

AC$INSTRUMENT: MALDI-QITTOF noncommercial prototype model (Shimadzu Corporation, Kyoto, Japan)
AC$INSTRUMENT_TYPE: MALDI-QITTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS3
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION MALDI
AC$MASS_SPECTROMETRY: MATRIX 2,5-Dihydroxybenzoic acid
AC$MASS_SPECTROMETRY: REAGENT_GAS Ar

MS$FOCUSED_ION: PRECURSOR_M/Z 538.3503
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H+O]+

PK$SPLASH: splash10-001i-0900000000-032bc7b18d7194df6cb8
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  184.073 100 999
  226.083 0.54 5
  344.488 3.58 36
  351.287 3.816 38
  359.056 1.047 10
  388.226 1.959 20
  425.27 1.587 16
  453.708 1.081 11
  471.019 0.203 2
//