MassBank Record: MSJ00179

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

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

ACCESSION: MSJ00179
RECORD_TITLE: 1-(9Z-Octadecenoyl)-sn-glycero-3-phosphocholine; MALDI-QITTOF; MS2; POSITIVE; [M+H]+; HAD
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: FRAGMENTATION_MODE is HAD that is "Hydrogen Abstraction Dissociation"; MALDI generates [M+H]+ ion, which is dissociated by the reaction with hydrogen radical (H*) generated by microwave-driven radical generator.
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 mass spectral data is shown in Figure 1(A) 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$MASS_SPECTROMETRY: FRAGMENTATION_MODE HAD
AC$MASS_SPECTROMETRY: IONIZATION MALDI
AC$MASS_SPECTROMETRY: MATRIX 2,5-Dihydroxybenzoic acid
AC$MASS_SPECTROMETRY: REAGENT_GAS H*

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

PK$SPLASH: splash10-00di-0300090000-6e980c779bc2e86ea44f
PK$NUM_PEAK: 165
PK$PEAK: m/z int. rel.int.
  155 0.729 1
  158.061 12.59 14
  159.076 0.564 1
  163.017 1.376 2
  166.06 1.828 2
  170.051 0.744 1
  172.069 0.953 1
  181.025 1.201 1
  183.062 3.622 4
  184.073 752.104 830
  184.398 21.073 23
  184.546 3.354 4
  184.629 5.596 6
  184.758 4.797 5
  185.071 49.656 55
  185.259 3.742 4
  185.525 1.373 2
  185.762 0.566 1
  186.074 8.228 9
  187.086 0.643 1
  196.07 0.734 1
  197.07 0.654 1
  198.083 7.754 9
  200.056 0.712 1
  210.082 0.95 1
  213.071 0.759 1
  214.082 5.29 6
  215.087 0.461 1
  222.086 13.21 15
  223.074 1.782 2
  224.093 0.865 1
  226.083 9.599 11
  227.092 1.167 1
  238.079 3.262 4
  239.088 12.179 13
  240.096 6.905 8
  241.105 0.88 1
  256.09 2.034 2
  258.107 7.935 9
  259.108 0.58 1
  268.089 1.329 1
  274.097 0.488 1
  281.099 5.508 6
  282.1 0.781 1
  286.102 15.115 17
  287.099 1.537 2
  293.27 0.552 1
  294.108 5.498 6
  295.099 0.856 1
  298.107 0.688 1
  299.11 25.168 28
  300.11 2.99 3
  308.123 0.829 1
  312.116 12.562 14
  313.12 1.687 2
  314.13 0.682 1
  322.128 0.89 1
  323.135 0.539 1
  326.129 1.114 1
  327.139 0.491 1
  328.134 0.778 1
  336.147 1.519 2
  337.154 0.721 1
  340.142 1.16 1
  341.154 1.503 2
  342.157 0.459 1
  350.167 2.231 2
  351.17 0.58 1
  354.162 5.315 6
  355.167 1.148 1
  356.164 0.473 1
  364.179 1.005 1
  366.165 0.487 1
  368.179 4.634 5
  369.18 0.899 1
  376.183 0.463 1
  378.2 0.927 1
  382.189 1.144 1
  383.195 0.971 1
  389.223 0.612 1
  390.203 0.872 1
  392.202 0.747 1
  394.193 0.672 1
  396.204 1.107 1
  397.215 0.817 1
  404.216 1.208 1
  405.224 0.696 1
  406.259 1.38 2
  408.22 1.1 1
  409.219 0.681 1
  410.229 0.837 1
  411.227 0.601 1
  413.997 0.496 1
  416 0.709 1
  418.008 0.582 1
  418.227 0.892 1
  419.225 0.541 1
  420.23 0.711 1
  422.225 3.513 4
  423.226 1.889 2
  424.233 1.346 1
  436.239 2.296 3
  437.244 0.65 1
  438.243 0.703 1
  443.233 0.75 1
  444.251 0.744 1
  445.263 3.481 4
  446.269 1.948 2
  447.282 1.255 1
  448.304 4.444 5
  449.307 1.233 1
  450.316 2.375 3
  451.302 0.602 1
  452.279 0.598 1
  453.265 0.47 1
  454.028 0.621 1
  456.031 0.518 1
  458.038 0.871 1
  460.267 0.944 1
  461.252 1.226 1
  462.28 1.074 1
  463.274 0.625 1
  464.268 1.655 2
  465.272 0.652 1
  466.288 0.618 1
  476.286 0.597 1
  478.282 1.352 1
  479.289 0.712 1
  480.299 1.265 1
  492.309 0.642 1
  493.321 0.636 1
  494.32 0.918 1
  500.301 3.331 4
  501.311 7.279 8
  502.321 56.652 62
  502.865 1.277 1
  503.328 43.028 47
  503.891 1.152 1
  504.336 142.075 157
  504.608 6.962 8
  504.876 3.84 4
  505.34 42.073 46
  505.876 1.731 2
  506.344 11.969 13
  507.341 1.665 2
  508.346 0.461 1
  518.301 3.459 4
  519.32 20.468 23
  520.331 159.937 176
  520.872 3.966 4
  521.339 385.171 425
  521.899 11.998 13
  522.355 905.689 999
  522.896 44.17 49
  523.351 435.737 481
  523.911 20.397 22
  524.355 88.45 98
  524.873 4.33 5
  525.354 11.6 13
  526.35 1.141 1
  534.338 1.659 2
  535.348 2.604 3
  536.36 11.585 13
  537.355 2.019 2
  538.356 0.463 1
//