MassBank Record: MSJ00184

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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: MSJ00184
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 x10.
COMMENT: RID is "Radical Induced Dissociation"; MALDI generates [M+H]+ ion, which is dissociated by the reaction with 3O (triplet O) generated by O2 microwave discharge.
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(B) 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.

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 O2 discharge

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

PK$SPLASH: splash10-0079-0000090000-196c270cc13b937cbcfc
PK$NUM_PEAK: 84
PK$PEAK: m/z int. rel.int.
  323.042 0.111 36
  325.027 0.188 61
  331.106 0.109 35
  339.296 0.114 37
  351.049 0.183 59
  353.025 0.117 38
  365.039 0.113 37
  366.055 0.154 50
  367.055 0.158 51
  379.056 0.237 77
  380.186 0.129 42
  381.064 0.105 34
  382.197 0.118 38
  383.208 0.152 49
  384.192 0.17 55
  393.067 0.148 48
  395.067 0.188 61
  398.199 1.08 350
  399.196 0.136 44
  407.1 0.155 50
  409.082 0.153 50
  412.211 1.275 414
  415.205 1.169 379
  416.199 0.16 52
  424.209 0.937 304
  425.221 0.301 98
  426.209 0.114 37
  438.233 0.443 144
  440.211 0.647 210
  504.341 0.239 8
  517.203 0.344 11
  518.32 0.544 18
  519.326 0.452 15
  520.346 6.86 223
  520.55 0.138 4
  521.116 0.268 9
  521.347 2.493 81
  522.151 0.165 5
  522.355 28.181 914
  522.567 0.954 31
  522.857 0.15 5
  523.121 0.396 13
  523.358 5.037 163
  523.9 0.116 4
  524.158 0.25 8
  524.362 1.233 40
  525.11 0.217 7
  525.354 0.582 19
  526.155 0.186 6
  527.036 0.273 9
  527.228 0.251 8
  528.249 0.165 5
  529.052 0.215 7
  529.251 0.375 12
  530.294 0.161 5
  531.092 0.568 18
  532.276 0.208 7
  533.182 0.568 18
  534.322 0.654 21
  535.29 0.575 19
  536.339 4.227 137
  537.108 0.508 16
  537.342 1.684 55
  538.353 30.789 999
  538.567 1.007 33
  538.835 0.176 6
  539.13 0.856 28
  539.358 8.378 272
  539.586 0.156 5
  539.921 0.117 4
  540.162 0.443 14
  540.357 1.554 50
  541.115 0.381 12
  541.337 0.643 21
  542.223 0.277 9
  543.205 0.341 11
  544.194 0.16 5
  545.077 0.295 10
  545.245 0.408 13
  546.216 0.157 5
  547.201 0.513 17
  548.268 0.16 5
  549.167 0.256 8
  549.276 0.279 9
//