ACCESSION: MSBNK-RIKEN_IMS-LQB00273
RECORD_TITLE: PG 38:6; 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=67; MgfFile=160729_spleen_AA_16_Neg; MgfId=548

CH$NAME: PG 38:6
CH$COMPOUND_CLASS: PG
CH$FORMULA: C₄₄H₇₅O₁₀P
CH$EXACT_MASS: 794.509787
CH$SMILES: CCCCC\C=C/C\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C44H75O10P/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/h5,7,11-14,17-19,21-22,24,41-42,45-46H,3-4,6,8-10,15-16,20,23,25-40H2,1-2H3,(H,49,50)/b7-5-,13-11-,14-12-,19-17-,21-18-,24-22-
CH$LINK: INCHIKEY IOSMTWQOMVSNAG-DMQHYRIXSA-N
CH$LINK: PUBCHEM CID:138179182

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 7.95359
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 793.5032

PK$SPLASH: splash10-0fbc-0096000800-9d2d9bfa3c22b16975c3
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
  78.958 23 1
  150.976 13 0
  152.994 268 15
  171.007 13 0
  177.092 29 1
  179.183 13 0
  191.108 15 0
  205.194 200 11
  227.034 23 1
  231.215 37 2
  253.212 48 2
  253.228 37 2
  257.216 16 0
  257.236 25 1
  259.232 167 9
  259.244 654 37
  261.223 24 1
  267.209 13 0
  277.214 16 0
  278.357 67 3
  278.372 24 1
  279.232 17447 999
  280.228 39 2
  281.248 157 8
  283.259 26 1
  285.22 39 2
  301.216 101 5
  301.229 37 2
  302.278 34 1
  302.295 50 2
  303.232 13223 757
  304.235 49 2
  329.252 59 3
  415.223 51 2
  415.239 47 2
  433.236 47 2
  436.279 26 1
  437.287 19 1
  439.224 252 14
  457.24 50 2
  489.227 17 0
  489.256 136 7
  489.283 40 2
  507.27 221 12
  513.241 40 2
  513.255 109 6
  513.271 123 7
  513.295 26 1
  531.254 64 3
  531.274 126 7
  551.106 9 0
  557.671 16 0
  719.532 22 1
  790.945 9 0
  791.009 85 4
  792.565 18 1
  793.299 19 1
  793.369 16 0
  793.428 103 5
  793.503 17177 984
  793.586 76 4
  793.613 22 1
  793.917 9 0
  794.304 5 0
  794.502 51 2
  794.533 26 1
//