MassBank Record: MSJ00186

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1-Octadecanoyl-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: MSJ00186
RECORD_TITLE: 1-Octadecanoyl-sn-glycero-3-phosphocholine; MALDI-QITTOF; MS2; POSITIVE; [M+H]+; RID
DATE: 2020.02.24
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 a stable [M+H]+ ion. Microwave discharge of H2O generates OH*, H* and 3O (triplet O) radicals. These radicals react with the stable [M+H]+ ion and give a mixture of [M+H+H*], [M+H+O]+ and [M+H+OH*]+ ions. These are dissociated to give product ions, which are detected as RID product ions.
COMMENT: Relative Intensity is magnified; m/z 166-190 by x5, m/z 200-510 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 S5 of the publication. Fragment ions produced are annotated in Scheme 2 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$NAME: 1-octadecanoyl-sn-glycero-3-phosphocholine
CH$NAME: Lyso-PC 18:0
CH$COMPOUND_CLASS: Natural product; Phospholipid
CH$FORMULA: C26H54NO7P
CH$EXACT_MASS: 523.3637999999999692590790800750255584716796875
CH$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: INCHIKEY IHNKQIMGVNPMTC-RUZDIDTESA-N
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 H2O microwave discharge

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

PK$SPLASH: splash10-00di-0000090000-c71d0ddcb01e4e40a76f
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
  184.073 8.46 232
  184.195 0.156 4
  185.085 0.264 7
  200.068 0.02 11
  202.09 0.017 9
  224.086 0.035 19
  226.091 0.169 93
  238.084 0.011 6
  239.096 0.034 19
  240.096 0.038 21
  241.113 0.03 16
  256.095 0.305 167
  258.113 0.257 141
  265.999 0.032 18
  266.993 0.008 4
  267.998 0.071 39
  270 0.089 49
  271.111 0.019 10
  273.111 0.008 4
  286.11 0.194 106
  299.118 0.011 6
  307.001 0.008 4
  310.017 0.013 7
  311.996 0.018 10
  312.109 0.01 5
  326.921 0.009 5
  331.116 0.011 6
  341.308 0.221 121
  397.196 0.01 5
  426.946 0.009 5
  463.176 0.008 4
  467.079 0.01 5
  468.29 0.016 9
  474.807 0.008 4
  505.342 0.03 16
  506.361 0.25 137
  507.355 0.025 14
  508.637 0.015 8
  520.341 0.154 1
  522.351 4.083 22
  523.123 0.163 1
  523.36 11.143 61
  523.572 0.305 2
  523.869 0.216 1
  524.371 182.396 999
  524.569 7.773 43
  524.893 2.265 12
  525.131 2.656 15
  525.369 69.954 383
  525.588 2.704 15
  525.899 1.969 11
  526.17 1.897 10
  526.375 14.598 80
  527.091 0.189 1
  527.369 1.473 8
  527.548 0.1 1
  536.04 0.22 1
  538.361 4.121 23
  539.353 1.253 7
  540.358 1.865 10
  541.365 0.275 2
  546.345 1.447 8
  547.344 0.117 1
//