ACCESSION: MSBNK-RIKEN_IMS-LQB00220
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=400; MgfFile=160729_spleen_EPA_09_Neg; MgfId=1087

CH$NAME: PE 38:4
CH$COMPOUND_CLASS: PE
CH$FORMULA: C₄₃H₇₈NO₈P
CH$EXACT_MASS: 768.0719999999999
CH$SMILES: CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)OC(COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COP(O)(=O)OCCN
CH$IUPAC: InChI=1S/C43H78NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11-14,17-19,21,41H,3-10,15-16,20,22-40,44H2,1-2H3,(H,47,48)/b13-11-,14-12-,19-17-,21-18-
CH$LINK: INCHIKEY ZVMOCFAAUCJXQU-QWRCKZSHSA-N
CH$LINK: PUBCHEM CID:138317509

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 9.793209
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 766.538

PK$SPLASH: splash10-0gb9-0098100800-162fd10c5bc9c9e2fd2b
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  140.01 141 45
  196.035 121 38
  197.041 53 17
  203.177 91 29
  204.183 33 10
  237.226 95 30
  257.225 235 75
  258.23 421 135
  259.232 54 17
  279.228 847 272
  279.239 378 121
  280.265 73 23
  281.248 317 102
  283.264 959 308
  284.268 918 295
  284.297 40 12
  285.268 449 144
  301.192 50 16
  301.216 1254 403
  302.208 200 64
  302.222 1173 377
  303.222 857 275
  305.246 665 214
  307.264 622 200
  462.297 33 10
  463.3 50 16
  464.29 50 16
  476.275 50 16
  478.308 50 16
  480.309 121 38
  481.313 193 62
  482.315 171 55
  486.301 33 10
  488.474 43 13
  502.295 23 7
  504.31 50 16
  716.579 20 6
  764.125 50 16
  765.54 21 6
  765.762 26 8
  766.462 41 13
  766.521 3107 999
  766.552 1582 509
  767.581 20 6
//