ACCESSION: MSBNK-RIKEN_IMS-LQB00248
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=15; MgfFile=160901_Lung_AA_Neg_17_never; MgfId=686

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 8.341711
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 769.4979

PK$SPLASH: splash10-0uxr-0059100500-994b3e659c209c5568ad
PK$NUM_PEAK: 73
PK$PEAK: m/z int. rel.int.
  78.958 663 6
  96.969 71 0
  152.995 3499 34
  163.072 120 1
  171.006 1717 16
  177.095 204 2
  191.106 193 1
  205.122 141 1
  205.196 1988 19
  209.018 366 3
  209.038 71 0
  217.197 91 0
  225.186 63 0
  227.031 1803 17
  231.202 132 1
  231.215 286 2
  245.043 224 2
  254.436 215 2
  255.232 47532 467
  259.243 7965 78
  267.212 86 0
  279.216 133 1
  279.232 703 6
  284.259 53 0
  285.204 91 0
  285.223 654 6
  301.212 193 1
  301.23 60 0
  302.274 275 2
  302.29 256 2
  302.302 50 0
  303.232 101627 999
  303.68 48 0
  304.234 91 0
  391.222 2001 19
  409.217 91 0
  409.237 194 1
  439.209 163 1
  439.228 437 4
  457.241 81 0
  465.233 323 3
  465.259 2768 27
  480.089 52 0
  481.776 51 0
  483.206 51 0
  483.27 7532 74
  513.222 132 1
  513.256 826 8
  513.276 418 4
  513.313 40 0
  513.451 103 1
  531.238 101 0
  531.272 440 4
  531.311 43 0
  695.443 153 1
  695.469 112 1
  695.498 60 0
  737.448 50 0
  737.486 162 1
  766.612 46 0
  767.005 70 0
  767.042 194 1
  767.072 163 1
  767.113 101 0
  767.156 60 0
  768.503 40 0
  768.579 63 0
  769.165 68 0
  769.495 61063 600
  769.568 98 0
  770.202 39 0
  770.485 150 1
  770.519 128 1
//