ACCESSION: MSBNK-MSSJ-MSJ00190
RECORD_TITLE: 1-Octadecanoyl-sn-glycero-3-phosphocholine; MALDI-QITTOF; MS2; POSITIVE; [M+H]+; RID
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: MALDI generates [M+H]+ ion, which is dissociated by the reaction with 3O (triplet O) generated by O2 microwave discharge (RID).
COMMENT: The instrument consists of QIT-TOF where Q selects [M+H]+ ion, IT is an ion trap chamber for the reaction of RID, and TOF analyzes the product ions.
COMMENT: This mass spectral data and fragment ions produced are shown in Figure S6_1 of the publication.
COMMENT: Relative intensity of the peaks m/z 180-199 are magnified by x5, those of the peaks m/z 200-507 by x100.
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$NAME: Lyso-PC 18:0
CH$NAME: 1-Octadecanoyl-sn-glycero-3-phosphocholine
CH$COMPOUND_CLASS: Natural product; Phospholipid
CH$FORMULA: C₂₆H₅₄NO₇P
CH$EXACT_MASS: 523.3638
CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O
CH$IUPAC: InChI=1S/C26H54NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h25,28H,5-24H2,1-4H3/t25-/m1/s1
CH$LINK: CHEMSPIDER 435389
CH$LINK: INCHIKEY IHNKQIMGVNPMTC-RUZDIDTESA-N
CH$LINK: LIPIDBANK PGP3066
CH$LINK: PUBCHEM CID:497299

AC$INSTRUMENT: MALDI-QITTOF noncommercial prototype model (Shimadzu Corporation, Kyoto, Japan)
AC$INSTRUMENT_TYPE: MALDI-QITTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE RID
AC$MASS_SPECTROMETRY: IONIZATION MALDI
AC$MASS_SPECTROMETRY: MATRIX 2,5-Dihydroxybenzoic acid
AC$MASS_SPECTROMETRY: REAGENT_GAS O2 discharge

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 524.3711

PK$SPLASH: splash10-00di-0000090000-c566a2571b5f5ad4e232
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  184.069 7.902 757
  184.187 0.072 7
  185.077 0.048 5
  200.061 0.043 82
  224.973 0.044 84
  226.083 0.108 207
  238.085 0.02 38
  240.097 0.095 182
  256.092 0.098 188
  258.114 0.231 443
  331.114 0.024 46
  341.311 0.092 176
  450.346 0.022 42
  472.833 0.02 38
  479.446 0.021 40
  480.249 0.031 59
  491.099 0.021 40
  504.336 0.059 113
  506.354 0.337 646
  520.327 0.163 3
  522.35 1.672 32
  523.353 1.023 20
  524.364 52.116 999
  524.569 1.866 36
  524.86 0.358 7
  525.131 0.558 11
  525.369 13.97 268
  525.587 0.302 6
  525.898 0.238 5
  526.163 0.377 7
  526.381 0.586 11
  527.369 0.211 4
  537.33 0.06 1
  538.347 2.067 40
  539.346 0.323 6
  540.358 0.641 12
  541.358 0.031 1
//