ACCESSION: MSBNK-RIKEN_IMS-LQB00178
RECORD_TITLE: PE 36:4; 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 kidney; TwoDicalId=13; MgfFile=160827_Kidney_EPA_Neg_09; MgfId=1204

CH$NAME: PE 36:4
CH$COMPOUND_CLASS: PE
CH$FORMULA: C₄₁H₇₄NO₈P
CH$EXACT_MASS: 740.0179999999999
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C41H74NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42)37-47-40(43)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20,22,39H,3-4,6,8-10,12,14-16,19,21,23-38,42H2,1-2H3,(H,45,46)/b7-5-,13-11-,18-17-,22-20-
CH$LINK: INCHIKEY NQIMLWFRWGTTOZ-JAXHXWBXSA-N
CH$LINK: PUBCHEM CID:138221545

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 9.435002
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 738.5031

PK$SPLASH: splash10-0zfr-0069100200-777a9a08a1007a0e9bbf
PK$NUM_PEAK: 80
PK$PEAK: m/z int. rel.int.
  78.959 1154 8
  96.968 173 1
  121.998 194 1
  140.012 2555 18
  141.093 73 0
  152.996 183 1
  163.076 162 1
  177.093 337 2
  178.034 81 0
  179.18 102 0
  191.116 90 0
  191.18 71 0
  196.037 4525 33
  205.124 81 0
  205.195 2349 17
  214.047 521 3
  217.191 131 0
  217.207 111 0
  219.136 131 0
  225.187 81 0
  231.213 501 3
  254.432 376 2
  255.233 76104 560
  257.226 123 0
  258.431 68 0
  259.21 147 1
  259.242 12624 92
  267.212 184 1
  283.21 53 0
  285.218 724 5
  285.232 378 2
  301.211 307 2
  302.28 622 4
  302.308 81 0
  303.105 46 0
  303.148 238 1
  303.231 135795 999
  303.662 44 0
  303.73 48 0
  304.238 120 0
  353.32 86 0
  377.312 91 0
  378.235 130 0
  391.217 141 1
  392.389 60 0
  426.241 81 0
  432.904 51 0
  434.259 1678 12
  434.275 1120 8
  450.861 100 0
  452.214 61 0
  452.275 14147 104
  482.237 122 0
  482.258 520 3
  482.276 429 3
  500.26 143 1
  500.277 733 5
  500.316 60 0
  511.46 112 0
  519.62 20 0
  541.579 20 0
  601.46 70 0
  607.19 86 0
  648.017 20 0
  660.587 63 0
  695.448 30 0
  736.14 142 1
  736.175 132 0
  736.212 80 0
  737.356 23 0
  737.579 57 0
  737.995 23 0
  738.499 37547 276
  739.106 23 0
  739.388 26 0
  739.458 63 0
  739.524 85 0
  739.934 33 0
  740.369 26 0
  741.171 33 0
//