ACCESSION: MSBNK-RIKEN_IMS-LQB00604
RECORD_TITLE: PE 42:2; 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 lung; TwoDicalId=758; MgfFile=160901_Lung_normal_Neg_04; MgfId=1584

CH$NAME: PE 42:2
CH$COMPOUND_CLASS: PE
CH$FORMULA: C₄₇H₉₀NO₈P
CH$EXACT_MASS: 827.640402
CH$SMILES: CCCCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC\C=C/CCCCCCCC)COP(O)(=O)OCCN
CH$IUPAC: InChI=1S/C47H90NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48)43-53-46(49)39-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h18,20-21,25,45H,3-17,19,22-24,26-44,48H2,1-2H3,(H,51,52)/b21-20-,25-18-
CH$LINK: INCHIKEY ISJLLEYVLZBZHK-BJSHFZDTSA-N
CH$LINK: PUBCHEM CID:138180410

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 13.16316
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 826.6211

PK$SPLASH: splash10-003r-0294000080-d0315ca7e1fce4b01791
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  99.922 20 10
  100.932 286 147
  115.918 30 15
  127.001 23 11
  141.017 20 10
  158.973 306 157
  255.233 20 10
  279.23 70 36
  280.362 40 20
  281.221 82 42
  281.247 1938 999
  291.01 53 27
  325.321 33 17
  363.304 40 20
  363.325 81 41
  365.338 531 273
  365.358 163 84
  367.353 110 56
  387.023 30 15
  544.377 20 10
  562.383 142 73
  648.635 20 10
  666.624 40 20
  744.603 63 32
  826.579 317 163
  826.611 679 350
  826.64 871 449
  826.677 122 62
  826.685 71 36
//