ACCESSION: MSBNK-RIKEN_IMS-LQB00264
RECORD_TITLE: PG 38:4; 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=386; MgfFile=160729_spleen_normal_02_Neg_never; MgfId=724

CH$NAME: PG 38:4
CH$COMPOUND_CLASS: PG
CH$FORMULA: C₄₄H₇₉O₁₀P
CH$EXACT_MASS: 798.541087
CH$SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CCCCCCCCC\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C44H79O10P/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/h5,7,11,13,17-19,21,41-42,45-46H,3-4,6,8-10,12,14-16,20,22-40H2,1-2H3,(H,49,50)/b7-5-,13-11-,19-17-,21-18-
CH$LINK: INCHIKEY FGLCTGHXZAQEIH-ZYKQNZMBSA-N
CH$LINK: PUBCHEM CID:138151504

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 8.293467
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 797.5323

PK$SPLASH: splash10-0532-0088000900-076bc5e84b618b4f1d5f
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  152.992 65 9
  171.007 20 2
  261.251 35 5
  277.214 40 5
  279.232 1003 144
  280.366 20 2
  281.248 5637 810
  282.261 25 3
  283.258 60 8
  303.234 16 2
  304.293 42 6
  305.247 5647 811
  307.262 1167 167
  309.28 25 3
  331.263 25 3
  333.285 20 2
  415.231 20 2
  435.249 40 5
  479.273 15 2
  482.707 10 1
  489.257 10 1
  491.28 58 8
  507.277 21 3
  509.292 68 9
  515.27 60 8
  517.288 15 2
  533.245 10 1
  533.285 56 8
  535.294 21 3
  709.458 10 1
  723.534 10 1
  767.419 30 4
  779.486 30 4
  795.008 15 2
  795.074 21 3
  796.554 11 1
  797.292 10 1
  797.535 6956 999
  797.619 68 9
  798.524 40 5
//