ACCESSION: MSBNK-MSSJ-MSJ00189
RECORD_TITLE: 1-hexadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-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: What is "Radical Induced Dissociation" (RID)? Microwave discharge of H2O generates OH*, H* and 3O (triplet O) radicals. These radicals and [M+H]+ ion react to produce the [M+H+O]+ ion by forming a stable epoxide group at a C=C bond. Then the [M+H+O]+ ion is dissociated into product ions.
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: This mass spectral data and fragment ions are shown in Figure 6 of the publication.
COMMENT: Rel.Int. of ions from m/z 400 to 750 are magnified by x100.
COMMENT: The sample was injected by direct infusion of methanol solution.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 19HP8024 to the Mass Spectrometry Society of Japan.
COMMENT: The lipid standard was purchased from Avanti Polar Lipids (Alabaster, AL).
CH$NAME: PC 16:0/24:4(5Z,8Z,11Z,14Z)
CH$NAME: 1-hexadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphocholine
CH$COMPOUND_CLASS: Natural product; Phospholipid
CH$FORMULA: C44H80NO8P
CH$EXACT_MASS: 781.5622
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
CH$IUPAC: InChI=1S/C44H80NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h14,16,20-21,23,25,29,31,42H,6-13,15,17-19,22,24,26-28,30,32-41H2,1-5H3/b16-14-,21-20-,25-23-,31-29-/t42-/m1/s1
CH$LINK: CHEMSPIDER
8923140
CH$LINK: INCHIKEY
IIZPXYDJLKNOIY-JXPKJXOSSA-N
CH$LINK: PUBCHEM
CID:10747814
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 782.5694
PK$SPLASH: splash10-001i-0000000900-30ae28b4e4f18476885c
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
401.14 0.01 9
418.035 0.033 28
431.092 0.014 12
444.021 0.015 13
459.031 0.014 12
478.346 0.125 108
479.344 0.035 30
494.344 0.013 11
496.355 0.353 305
524.338 0.031 27
528.363 0.014 12
542.324 0.053 46
544.355 0.082 71
550.357 0.012 10
551.088 0.011 9
569.902 0.018 16
586.59 0.01 9
592.398 0.02 17
594.395 0.042 36
599.499 0.067 58
606.415 0.208 179
607.389 0.085 73
608.392 0.272 235
634.911 0.01 9
646.429 0.167 144
647.413 0.124 107
648.411 0.058 50
649.419 0.018 16
662.418 0.012 10
685.453 0.06 52
686.466 0.28 242
687.457 0.148 128
718.464 0.013 11
728.476 0.041 35
776.423 0.277 2
777.444 0.939 8
778.458 0.733 6
779.457 1.221 11
780.537 6.766 58
780.811 0.207 2
781.553 10.633 92
781.795 0.365 3
782.562 115.795 999
782.804 4.703 41
783.24 1.826 16
783.563 72.88 629
783.806 2.671 23
784.161 0.946 8
784.565 31.263 270
784.792 1.539 13
785.139 0.837 7
785.56 7.215 62
785.794 0.641 6
786.15 0.513 4
786.547 1.602 14
786.814 0.19 2
787.154 0.164 1
787.478 0.619 5
788.45 0.137 1
789.487 0.061 1
796.549 0.912 8
797.543 0.697 6
798.545 6.532 56
799.549 3.891 34
800.561 3.252 28
801.565 1.004 9
802.579 0.145 1
//
