ACCESSION: MSBNK-RIKEN_IMS-LQB00665
RECORD_TITLE: PG 42:8; 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=111; MgfFile=160729_spleen_AA_17_Neg_never; MgfId=706

CH$NAME: PG 42:8
CH$COMPOUND_CLASS: PG
CH$FORMULA: C₄₈H₇₉O₁₀P
CH$EXACT_MASS: 846.541087
CH$SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCC(=O)OC(COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(O)(=O)OCC(O)CO
CH$IUPAC: InChI=1S/C48H79O10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-48(52)58-46(44-57-59(53,54)56-42-45(50)41-49)43-55-47(51)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,22,24-25,27,45-46,49-50H,3-4,9-10,15-16,21,23,26,28-44H2,1-2H3,(H,53,54)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,24-22-,27-25-
CH$LINK: INCHIKEY VPSNROSTZAMHMK-QKMVADAXSA-N
CH$LINK: PUBCHEM CID:138282218

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 8.176772
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 845.5375

PK$SPLASH: splash10-0f7k-0009000050-746131b326e6bb646be3
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  152.997 214 9
  171.002 40 1
  205.197 152 6
  205.206 51 2
  217.161 60 2
  231.216 43 1
  233.227 91 4
  259.222 91 4
  259.243 1062 48
  281.248 172 7
  283.244 40 1
  285.218 63 2
  287.266 193 8
  287.281 255 11
  302.278 90 4
  303.232 17654 801
  303.269 84 3
  305.247 173 7
  307.256 152 6
  313.247 66 2
  313.27 43 1
  327.225 80 3
  329.249 235 10
  330.226 103 4
  330.244 35 1
  331.211 104 4
  331.263 20337 923
  331.306 79 3
  333.269 45 2
  359.229 103 4
  439.226 60 2
  457.239 50 2
  466.327 131 5
  485.263 103 4
  505.353 20 0
  513.247 81 3
  513.271 100 4
  516.304 20 0
  531.252 91 4
  531.28 131 5
  541.292 131 5
  559.277 81 3
  559.298 203 9
  663.534 52 2
  809.522 30 1
  811.547 30 1
  827.509 33 1
  827.567 91 4
  842.88 95 4
  842.942 33 1
  844.526 23 1
  845.536 22032 999
  845.622 56 2
  846.542 70 3
//