ACCESSION: MSBNK-RIKEN_IMS-LQB00249
RECORD_TITLE: PG 36:4; 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 lung; TwoDicalId=255; MgfFile=160901_Lung_AA_Neg_17_never; MgfId=638

CH$NAME: PG 36:4
CH$COMPOUND_CLASS: PG
CH$FORMULA: C₄₂H₇₅O₁₀P
CH$EXACT_MASS: 770.509787
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C42H75O10P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-42(46)52-40(38-51-53(47,48)50-36-39(44)35-43)37-49-41(45)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20,22,39-40,43-44H,3-4,6,8-10,12,14-16,19,21,23-38H2,1-2H3,(H,47,48)/b7-5-,13-11-,18-17-,22-20-
CH$LINK: INCHIKEY OSLKKANICVMRGE-JAXHXWBXSA-N
CH$LINK: PUBCHEM CID:138230554

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 8.144836
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 769.4965

PK$SPLASH: splash10-0gb9-0058000900-2438aea8a1928a170197
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  78.962 40 4
  152.995 203 21
  191.115 41 4
  205.194 214 22
  209.024 31 3
  227.029 41 4
  231.223 64 6
  255.232 3672 385
  259.242 683 71
  259.26 81 8
  279.222 428 44
  279.235 510 53
  279.251 91 9
  283.265 172 18
  284.265 31 3
  301.211 51 5
  302.291 50 5
  303.151 30 3
  303.232 9526 999
  304.227 41 4
  391.221 142 14
  391.238 133 13
  409.236 90 9
  465.24 91 9
  465.267 173 18
  480.44 30 3
  483.257 174 18
  483.282 132 13
  489.27 60 6
  507.278 30 3
  513.264 120 12
  643.511 50 5
  665.475 20 2
  767.064 42 4
  767.127 31 3
  769.415 113 11
  769.496 7910 830
  769.523 2095 219
  769.569 115 12
  770.501 33 3
//