ACCESSION: MSBNK-RIKEN_IMS-LQB00619
RECORD_TITLE: PE 44:10; LC-ESI-QTOF; MS2
DATE: 2023.12.21 (Created 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=113; MgfFile=160824_Muscle_AA_Neg_19; MgfId=814

CH$NAME: PE 44:10
CH$COMPOUND_CLASS: PE
CH$FORMULA: C₄₉H₇₈NO₈P
CH$EXACT_MASS: 839.546502
CH$SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C49H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(51)55-45-47(46-57-59(53,54)56-44-43-50)58-49(52)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,30,32,36,38,47H,3-4,9-10,15-16,21-22,27-29,31,33-35,37,39-46,50H2,1-2H3,(H,53,54)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,32-30-,38-36-
CH$LINK: INCHIKEY DNPOVULNVHWFEJ-GCLSJWDWSA-N
CH$LINK: PUBCHEM CID:138145394

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 9.373588
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 838.5397

PK$SPLASH: splash10-003i-0028010090-84917ac68e0f5b2fdb26
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  78.958 101 7
  122.002 50 3
  140.011 235 17
  140.022 61 4
  149.136 60 4
  163.143 53 4
  177.162 103 7
  191.181 92 6
  196.039 305 23
  229.195 347 26
  249.185 171 13
  255.227 71 5
  282.347 31 2
  283.243 2758 209
  283.265 219 16
  287.274 182 13
  303.236 62 4
  309.218 30 2
  313.254 30 2
  325.227 52 3
  326.204 72 5
  327.23 7254 551
  328.241 34 2
  329.243 143 10
  329.277 44 3
  331.261 5188 394
  419.257 79 6
  450.231 33 2
  506.249 121 9
  506.289 70 5
  510.288 193 14
  510.315 101 7
  512.712 20 1
  524.273 170 12
  528.279 275 20
  528.308 1030 78
  528.333 204 15
  528.355 60 4
  751.495 50 3
  751.54 122 9
  764.536 20 1
  766.534 30 2
  835.868 33 2
  835.936 43 3
  838.294 23 1
  838.461 112 8
  838.54 13153 999
  838.615 144 10
  838.771 23 1
  839.546 53 4
//