MassBank Record: MSJ00180

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

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

ACCESSION: MSJ00180
RECORD_TITLE: 1-(9Z-Octadecenoyl)-sn-glycero-3-phosphocholine; MALDI-QITTOF; MS2; POSITIVE; [M+H]+; Low-energy CID
DATE: 2020.02.21
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: MS data of the substance is MSJ00178; Figure 1(A) Inset in the publication.
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: The lipid standard was purchased from Avanti Polar Lipids (Alabaster, AL).
COMMENT: The sample was injected by direct infusion.
COMMENT: This is an experiment to compare with MSJ00179 that uses Hydrogen Abstraction Dissociation (HAD) instead of CID for the dissociation of [M+H]+.
COMMENT: This mass spectral data is shown in Figure S3 of 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.

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$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION MALDI
AC$MASS_SPECTROMETRY: MATRIX 2,5-Dihydroxybenzoic acid
AC$MASS_SPECTROMETRY: REAGENT_GAS Ar

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

PK$SPLASH: splash10-0f89-0900060000-412c13b0af459619342e
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
  163.013 1.136 2
  166.055 2.225 3
  181.017 0.802 1
  183.855 0.376 1
  184.073 722.023 999
  184.399 22.457 31
  184.614 7.164 10
  184.757 5.927 8
  185.069 57.769 80
  185.255 4.266 6
  185.514 1.494 2
  185.746 0.864 1
  186.073 7.37 10
  186.207 0.366 1
  198.081 9.544 13
  199.082 0.809 1
  240.096 0.841 1
  258.107 9.365 13
  259.112 0.671 1
  265.246 0.579 1
  309.275 0.663 1
  310.284 0.401 1
  328.14 1.679 2
  335.173 0.45 1
  337.177 1.174 2
  338.201 0.438 1
  339.287 9.123 13
  340.291 1.65 2
  345.172 0.377 1
  445.273 18.239 25
  445.832 0.362 1
  446.275 6.352 9
  447.278 1.456 2
  457.182 0.378 1
  461.168 0.494 1
  489.622 0.363 1
  502.344 0.855 1
  503.365 1.83 3
  504.349 436.611 604
  504.891 13.881 19
  505.352 123.434 171
  505.899 6.871 10
  506.35 20.612 29
  506.618 0.813 1
  506.828 1.177 2
  507.081 0.509 1
  507.344 1.925 3
  522.355 13.855 19
  522.605 0.51 1
  522.822 0.435 1
  523.355 4.215 6
  523.846 0.37 1
  523.955 0.428 1
  524.376 0.735 1
  536.384 1.945 3
  537.384 1.569 2
  538.383 0.409 1
  544.348 8.897 12
  545.356 2.073 3
  546.357 0.622 1
//