ACCESSION: MSBNK-Chubu_Univ-UT002976
RECORD_TITLE: Sphingomyelin d18:1-C16:0; LC-ESI-ITFT; MS2; [M+CH3COO]-; RT: 19.81; Exp: 3
DATE: 2016.01.19 (Created 2010.05.07, modified 2011.08.03)
AUTHORS: Taguchi R, Graduate School of Medicine, The University of Tokyo
LICENSE: CC BY-NC-SA
PUBLICATION: Taguchi, R.; Ishikawa, M. Precise and Global Identification of Phospholipid Molecular Species by an Orbitrap Mass Spectrometer and Automated Search Engine Lipid Search. Journal of Chromatography A 2010, 1217 (25), 4229–39. DOI:10.1016/j.chroma.2010.04.034

CH$NAME: Sphingomyelin d18:1-C16:0
CH$COMPOUND_CLASS: Natural Product; Sphingolipids; Phosphosphingolipids; Ceramide phosphocholines (sphingomyelins)
CH$FORMULA: C₃₉H₇₉N₂O₆P
CH$EXACT_MASS: 702.56757
CH$SMILES: C(OP([O-1])(=O)OCC[N+1](C)(C)C)C(NC(=O)CCCCCCCCCCCCCCC)C(O)C=CCCCCCCCCCCCCC
CH$IUPAC: InChI=1S/C39H79N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-38(42)37(36-47-48(44,45)46-35-34-41(3,4)5)40-39(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h30,32,37-38,42H,6-29,31,33-36H2,1-5H3,(H-,40,43,44,45)/b32-30+/t37-,38+/m1/s1
CH$LINK: CAS 536-14-1
CH$LINK: LIPIDBANK PSP8006
CH$LINK: INCHIKEY RWKUXQNLWDTSLO-KHDLYOHESA-N
SP$SCIENTIFIC_NAME: Mus musculus
SP$LINEAGE: cellular organisms; Eukaryota; Fungi/Metazoa group; Metazoa; Eumetazoa; Bilateria; Coelomata; Deuterostomia; Chordata; Craniata; Vertebrata; Gnathostomata; Teleostomi; Euteleostomi; Sarcopterygii; Tetrapoda; Amniota; Mammalia; Theria; Eutheria; Euarchontoglires; Glires; Rodentia; Sciurognathi; Muroidea; Muridae; Murinae; Mus
SP$LINK: NCBI-TAXONOMY 10090
SP$SAMPLE: brain

AC$INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30%
AC$MASS_SPECTROMETRY: ION_SPRAY_VOLTAGE 3500 V
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Develosil C30, Nomura Chemical
AC$CHROMATOGRAPHY: FLOW_GRADIENT add 95/5 at 0 min, 70/30 at 40 min, 50/50 at 41 min, 50/50 at 90 min
AC$CHROMATOGRAPHY: FLOW_RATE add 100 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 19.69 min (in paper: 19.8 min)
AC$CHROMATOGRAPHY: SOLVENT A acetonitrile-methanol-water (19:19:2) with 0.1% acetic acid and 0.1% ammonium hydroxide (28%)
AC$CHROMATOGRAPHY: SOLVENT B 2-propanol with 0.1% acetic acid and 0.1% ammonium hydroxide (28%)

MS$FOCUSED_ION: PRECURSOR_M/Z 761.58
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-000i-0053109000-113be5f50f91fd032b18
PK$ANNOTATION: m/z num type mass error(ppm) formula
  687.38 1 [SM(18:1,16:0)-CH3]- 687.5440996926 -238 C38H76N2O6P-
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  216.86 8.1 6
  229.15 28.2 20
  249.36 6.4 4
  255.16 437.3 304
  281.22 9.2 6
  283.07 329.8 229
  283.69 8.7 6
  290.99 6.6 5
  299.88 6.1 4
  303.24 12.4 9
  304.17 15.6 11
  309.06 14.9 10
  311.18 13.2 9
  327.00 564.4 392
  327.67 1.8 1
  408.71 4.1 3
  434.11 8.2 6
  452.15 251.8 175
  454.92 16.6 12
  522.82 7.9 5
  523.91 11.5 8
  540.22 3.7 3
  577.45 7.8 5
  675.29 13.8 10
  680.32 13.7 10
  687.38 1437.6 999
  720.60 4.7 3
  724.88 16.0 11
  730.25 23.7 16
  739.87 10.6 7
//