ACCESSION: MSBNK-RIKEN_IMS-LQB00265
RECORD_TITLE: PG 38:5; LC-ESI-QTOF; MS2
DATE: 2023.12.21 (Created 2016.10.03)
AUTHORS: Kazutaka Ikeda, Hiroshi Tsugawa, Makoto Arita, RIKEN Center for Integrative Medical Sciences, Japan
LICENSE: CC BY
COPYRIGHT: Copyright(C) 2017 RIKEN IMS
COMMENT: Found in mouse spleen; TwoDicalId=98; MgfFile=160729_spleen_AA_17_Neg_never; MgfId=705

CH$NAME: PG 38:5
CH$COMPOUND_CLASS: PG
CH$FORMULA: C₄₄H₇₇O₁₀P
CH$EXACT_MASS: 796.525437
CH$SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C44H77O10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-44(48)54-42(40-53-55(49,50)52-38-41(46)37-45)39-51-43(47)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-19,21-22,24,41-42,45-46H,3-4,6,8-10,12,14-16,20,23,25-40H2,1-2H3,(H,49,50)/b7-5-,13-11-,19-17-,21-18-,24-22-
CH$LINK: INCHIKEY ODHQFFNXKQCMPG-HAGCXRLMSA-N
CH$LINK: PUBCHEM CID:138225719

AC$INSTRUMENT: AB Sciex TripleTOF 5600+ system (Q-TOF) equipped with a DuoSpray ion source
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45V
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity UPLC Peptide BEH C18 column (50*2.1 mm; 1.7 um; 130A)(Waters Co.,Milford, MA, USA)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 45 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min 0% B; 1 min 0% B; 5 min 40% B; 7.5 min 64% B; 12.0 min 64% B; 12.5 min 82.5% B, 19 min 85% B; 20 min 95% B; 20.1 min 0% B; 25 min 0% B.
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.154675
AC$CHROMATOGRAPHY: SOLVENT A 1:1:3 acetonitrile:methanol:water (v/v/v) with 5 mM ammonium acetate and 10 nM EDTA.
AC$CHROMATOGRAPHY: SOLVENT B 100% isopropanol with 5 mM ammonium acetate and 10 nM EDTA.

MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 795.5186

PK$SPLASH: splash10-0f7k-0086000900-4f2ea67a075de7e38105
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  152.991 183 9
  153.0 113 6
  205.195 186 9
  259.243 795 42
  280.36 99 5
  281.248 17037 907
  285.222 123 6
  302.289 106 5
  303.231 14469 770
  417.241 40 2
  439.214 83 4
  457.238 79 4
  491.274 110 5
  509.262 80 4
  509.297 161 8
  513.264 131 6
  513.287 40 2
  531.263 214 11
  531.294 40 2
  533.25 20 1
  565.514 52 2
  735.547 23 1
  765.896 20 1
  793.016 110 5
  794.537 23 1
  795.514 18775 999
  795.677 23 1
  796.511 73 3
//