MassBank Record: MSJ00181

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1-Stearoyl-2-oleoyl-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: MSJ00181
RECORD_TITLE: 1-Stearoyl-2-oleoyl-sn-glycero-3-phosphocholine; MALDI-QITTOF; MS2; POSITIVE; [M+H]+; HAD
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: FRAGMENTATION_MODE is "Hydrogen Abstraction Dissociation" (HAD); MALDI generates [M+H]+ ion, which is dissociated by the reaction with hydrogen radical (H*) generated by microwave-driven radical generator.
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 of methanol solution.
COMMENT: This mass spectral data is shown in Figure 1(B) 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$NAME: PC 18:0/18:1(9Z)
CH$NAME: 1-Stearoyl-2-oleoyl-sn-glycero-3-phosphocholine
CH$COMPOUND_CLASS: Natural product; Phospholipid
CH$FORMULA: C44H86NO8P
CH$EXACT_MASS: 787.6091000000000121872290037572383880615234375
CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC
CH$IUPAC: InChI=1S/C44H86NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h21,23,42H,6-20,22,24-41H2,1-5H3/b23-21-/t42-/m1/s1
CH$LINK: CHEMSPIDER 24766704
CH$LINK: INCHIKEY ATHVAWFAEPLPPQ-VRDBWYNSSA-N
CH$LINK: PUBCHEM CID:24778825

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 788.6164

PK$SPLASH: splash10-05ai-0430093000-d727675f5196c4c06989
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  184.073 15.222 999
  222.09 9.615 631
  238.087 0.371 24
  239.09 0.502 33
  240.1 1.103 72
  249.104 0.322 21
  281.103 0.395 26
  282.115 0.681 45
  287.139 0.419 27
  290.145 0.359 24
  341.129 2.075 136
  354.134 0.742 49
  448.323 1.015 67
  450.335 0.869 57
  480.332 0.358 23
  502.336 0.465 31
  503.339 0.639 42
  504.343 2.759 181
  505.354 3.871 254
  506.361 5.096 334
  510.943 0.511 34
  522.356 0.931 61
  524.377 2.415 158
  526.904 0.361 24
  550.351 0.466 31
  552.371 0.425 28
  562.359 1.041 68
  563.365 1.263 83
  564.373 1.715 113
  565.381 4.08 268
  576.372 1.142 75
  578.39 4.265 280
  590.417 0.358 23
  592.418 0.464 30
  607.417 0.319 21
  620.438 0.843 55
  632.435 0.392 26
  633.437 0.379 25
  634.455 1.477 97
  648.466 0.566 37
  660.463 1.585 104
  663.47 0.738 48
  666.477 0.532 35
  667.475 1.888 124
  669.475 0.773 51
  673.476 0.523 34
  674.48 1.989 131
  688.493 1.584 104
  691.517 0.372 24
  702.519 0.953 63
  730.544 1.091 72
  744.558 0.631 41
  757.592 0.325 21
  758.569 0.312 20
//