MassBank Record: MSJ00183

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1-(9Z-Octadecenoyl)-sn-glycero-3-phosphocholine; MALDI-QITTOF; MS2; POSITIVE; [M+H]+; RID

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

ACCESSION: MSJ00183
RECORD_TITLE: 1-(9Z-Octadecenoyl)-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: Relative intensity of the peaks from m/z 300 to 499 is magnified by x100.
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: The lipid standard was purchased from Avanti Polar Lipids (Alabaster, AL).
COMMENT: The sample was injected by direct infusion of methanol solution.
COMMENT: This mass spectral data is shown in Figure 4(A) of the publication. Fragment ions produced are annotated in Scheme 2. MS data of the substance is MSJ00178; Figure 1(A) Inset in the publication.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 19HP8024 to the Mass Spectrometry Society of Japan.
COMMENT: What is "Radical Induced Dissociation" (RID)? Microwave discharge of H2O generates OH*, H* and 3O (triplet O) radicals. These radicals react to dissociate the stable [M+H]+ ion.

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$EXACT_MASS: 521.3481000000000449290382675826549530029296875
CH$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$MASS_SPECTROMETRY: MS_TYPE MS2
AC$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 H2O microwave discharge

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 522.3554

PK$SPLASH: splash10-00di-0000090000-644f187e43fad6f1a70a
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  303.954 0.011 22
  306.147 0.02 40
  316.441 0.017 34
  322.129 0.012 24
  335.043 0.025 50
  336.159 0.015 30
  341.316 0.018 36
  353.037 0.018 36
  383.951 0.015 30
  396.233 0.013 26
  402.241 0.011 22
  409.117 0.012 24
  419.147 0.011 22
  423.121 0.013 26
  424.232 0.062 123
  426.225 0.093 185
  438.242 0.016 32
  449.905 0.019 38
  456.953 0.014 28
  458.398 0.011 22
  465.25 0.018 36
  468.655 0.01 20
  484.758 0.012 24
  515.316 0.086 2
  516.338 0.026 1
  517.335 0.124 2
  518.301 0.046 1
  519.313 0.23 5
  520.339 2.062 41
  521.347 1.712 34
  522.355 50.272 999
  522.56 1.952 39
  522.863 0.472 9
  523.121 0.651 13
  523.352 16.119 320
  523.576 0.49 10
  523.88 0.398 8
  524.164 0.47 9
  524.362 3.789 75
  525.361 0.602 12
  526.214 0.035 1
  526.353 0.049 1
  527.221 0.031 1
  528.348 0.037 1
  529.197 0.049 1
  529.317 0.079 2
  533.341 0.044 1
  535.329 0.102 2
  536.337 0.211 4
  537.32 0.026 1
  538.344 1.559 31
  539.349 0.373 7
  540.341 0.154 3
//