ACCESSION: MSBNK-RIKEN_IMS-LQB00232
RECORD_TITLE: PE 44:9; 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=1669; MgfFile=160824_Muscle_normal_Neg_01_sute; MgfId=1045

CH$NAME: PE 44:9
CH$COMPOUND_CLASS: PE
CH$FORMULA: C₄₉H₈₀NO₈P
CH$EXACT_MASS: 841.562152
CH$SMILES: CCCCC\C=C/C\C=C/C\C=C/CCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C49H80NO8P/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/h6,8,11-14,17-20,23-26,30,32,36,38,47H,3-5,7,9-10,15-16,21-22,27-29,31,33-35,37,39-46,50H2,1-2H3,(H,53,54)/b8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,32-30-,38-36-
CH$LINK: INCHIKEY DUSJRMVOELGZGY-VKEQCKTBSA-N
CH$LINK: PUBCHEM CID:138147675

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 9.960825
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 840.5583

PK$SPLASH: splash10-0036-0029010170-7d71e016881e5644595f
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  177.162 20 37
  196.038 20 37
  229.19 43 81
  255.232 20 37
  283.241 204 384
  297.241 30 56
  303.23 125 235
  327.23 530 999
  329.249 20 37
  333.281 315 594
  530.278 30 56
  530.326 101 190
  753.571 23 43
  766.542 90 169
  772.556 25 47
  840.51 121 228
  840.535 215 405
  840.559 286 539
  840.584 144 271
  840.602 64 120
//