ACCESSION: MSBNK-RIKEN_IMS-LQB00263
RECORD_TITLE: PG 36:3; 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=100; MgfFile=160729_spleen_normal_02_Neg; MgfId=545

CH$NAME: PG 36:3
CH$COMPOUND_CLASS: PG
CH$FORMULA: C₄₂H₇₇O₁₀P
CH$EXACT_MASS: 772.525437
CH$SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC
CH$IUPAC: InChI=1S/C42H77O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,39-40,43-44H,3-11,13,15-16,21-38H2,1-2H3,(H,47,48)/b14-12-,19-17-,20-18-
CH$LINK: INCHIKEY FSVTVWTVWNNIQX-RQOIEFAZSA-N
CH$LINK: PUBCHEM CID:138155445

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 8.174149
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 771.5206

PK$SPLASH: splash10-00ai-0090000400-a672ed415e95880b0699
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  152.991 193 9
  177.37 33 1
  253.214 101 4
  255.235 90 4
  261.222 43 2
  278.363 101 4
  279.195 68 3
  279.231 20141 959
  280.367 149 7
  281.002 46 2
  281.247 21001 999
  282.233 43 2
  303.229 20 0
  305.243 80 3
  307.257 40 1
  317.209 20 0
  318.214 30 1
  415.225 110 5
  417.232 75 3
  435.258 43 2
  489.245 111 5
  489.266 153 7
  489.312 20 0
  491.266 110 5
  491.29 70 3
  497.22 20 0
  507.255 112 5
  507.281 132 6
  509.278 172 8
  509.313 50 2
  556.642 35 1
  697.906 20 0
  753.49 43 2
  769.075 80 3
  769.122 30 1
  770.755 20 0
  770.833 20 0
  771.191 23 1
  771.513 18386 875
  772.523 77 3
//