ACCESSION: MSBNK-RIKEN_IMS-LQB00216
RECORD_TITLE: PE 40:6; LC-ESI-QTOF; MS2
DATE: 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=128; MgfFile=160729_spleen_EPA_07_Neg_never; MgfId=1117

CH$NAME: PE 40:6
CH$COMPOUND_CLASS: PE
CH$FORMULA: C₄₅H₇₈NO₈P
CH$EXACT_MASS: 792.0939999999999
CH$SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C45H78NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-19,21-23,26,28,43H,3-4,6,8-10,12,14-16,20,24-25,27,29-42,46H2,1-2H3,(H,49,50)/b7-5-,13-11-,19-17-,22-21-,23-18-,28-26-
CH$LINK: INCHIKEY IZEXFAOLFRVCJS-LKVUMQLBSA-N
CH$LINK: PUBCHEM CID:138182636

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 9.607102
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 790.5392

PK$SPLASH: splash10-005c-0059100500-d63f6d3164e1fc27142b
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  78.958 110 3
  140.011 551 19
  178.031 53 1
  196.036 663 23
  214.052 60 2
  219.136 43 1
  231.139 50 1
  231.211 347 12
  245.153 43 1
  251.2 192 6
  253.22 50 1
  257.223 70 2
  279.235 122 4
  280.372 122 4
  281.248 14084 503
  282.255 85 3
  283.246 81 2
  283.272 60 2
  284.269 81 2
  285.256 2078 74
  303.22 102 3
  303.237 100 3
  307.264 53 1
  311.244 131 4
  327.228 60 2
  328.226 94 3
  329.248 27980 999
  331.177 43 1
  331.255 101 3
  331.268 84 3
  417.224 60 2
  438.269 50 1
  460.28 540 19
  460.302 82 2
  478.24 51 1
  478.273 870 31
  478.292 2100 75
  478.323 205 7
  508.276 152 5
  508.301 80 2
  526.28 174 6
  526.302 183 6
  659.495 89 3
  703.496 90 3
  715.602 20 0
  716.508 23 0
  716.564 184 6
  722.497 20 0
  788.018 70 2
  788.071 111 3
  788.446 23 0
  790.464 61 2
  790.536 16616 593
  791.024 23 0
  791.538 112 4
//