ACCESSION: MSBNK-RIKEN_IMS-LQB00610
RECORD_TITLE: PE 40:9; 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 muscle; TwoDicalId=408; MgfFile=160824_Muscle_DHA_Neg_14; MgfId=618

CH$NAME: PE 40:9
CH$COMPOUND_CLASS: PE
CH$FORMULA: C₄₅H₇₂NO₈P
CH$EXACT_MASS: 786.0459999999999
CH$SMILES: CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C45H72NO8P/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/h5-8,11-14,17-19,21-23,26,28,32,34,43H,3-4,9-10,15-16,20,24-25,27,29-31,33,35-42,46H2,1-2H3,(H,49,50)/b7-5-,8-6-,13-11-,14-12-,19-17-,22-21-,23-18-,28-26-,34-32-
CH$LINK: INCHIKEY UCWMHVFXQNTJNR-YVAAUFMTSA-N
CH$LINK: PUBCHEM CID:138269664

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 8.596491
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 784.4932

PK$SPLASH: splash10-003r-0042000900-0ae098a94456a63c974d
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  140.013 50 42
  177.165 20 17
  182.058 50 42
  196.035 35 29
  196.051 25 21
  219.068 45 38
  220.071 20 17
  229.197 65 55
  234.086 45 38
  249.186 26 22
  255.222 43 36
  269.109 20 17
  277.217 908 774
  279.233 35 29
  281.242 26 22
  283.242 362 308
  283.255 137 116
  287.132 50 42
  288.13 20 17
  301.222 15 12
  320.226 11 9
  327.235 1071 913
  456.246 50 42
  474.223 18 15
  474.254 166 141
  474.276 95 80
  480.325 10 8
  506.268 20 17
  524.273 30 25
  676.541 10 8
  720.493 35 29
  720.535 20 17
  736.503 15 12
  737.505 37 31
  752.478 35 29
  752.52 100 85
  752.551 100 85
  752.572 35 29
  769.518 131 111
  769.561 80 68
  782.111 16 13
  784.392 20 17
  784.427 45 38
  784.481 1173 999
  784.504 877 747
  784.526 267 227
  784.565 474 404
  784.608 81 69
//