ACCESSION: MSBNK-RIKEN_IMS-LQB00180
RECORD_TITLE: PE 38:4; 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=110; MgfFile=160729_spleen_AA_17_Neg; MgfId=1218

CH$NAME: PE 38:4
CH$COMPOUND_CLASS: PE
CH$FORMULA: C₄₃H₇₈NO₈P
CH$EXACT_MASS: 768.0719999999999
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C43H78NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,41H,3-4,6,8-10,12,14-16,19,22-40,44H2,1-2H3,(H,47,48)/b7-5-,13-11-,18-17-,21-20-
CH$LINK: INCHIKEY ICYDFONFTSPCRL-BHYOAKPMSA-N
CH$LINK: PUBCHEM CID:138175392

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 10.04527
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 766.5412

PK$SPLASH: splash10-001i-0039000400-632bfeb664c8cb0253e0
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  78.957 131 3
  122.003 70 1
  140.01 530 13
  177.089 40 0
  178.025 50 1
  191.112 40 0
  196.04 703 17
  205.123 71 1
  214.048 90 2
  233.226 162 4
  253.22 48 1
  254.437 84 2
  255.233 14972 373
  259.241 60 1
  281.238 60 1
  281.254 71 1
  283.259 183 4
  287.259 164 4
  287.277 1010 25
  303.231 352 8
  305.233 55 1
  313.255 293 7
  329.248 151 3
  330.234 220 5
  331.263 40076 999
  331.327 43 1
  331.431 41 1
  434.251 132 3
  434.265 245 6
  434.281 266 6
  452.239 196 4
  452.274 2097 52
  452.293 810 20
  480.324 53 1
  510.295 276 6
  510.311 71 1
  528.292 112 2
  528.318 100 2
  614.513 20 0
  663.531 83 2
  764.12 100 2
  764.811 30 0
  766.393 40 0
  766.539 18826 469
  766.63 100 2
  766.768 35 0
  767.542 33 0
//