ACCESSION: MSBNK-RIKEN_IMS-LQB00556
RECORD_TITLE: PE 34:4; 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=633; MgfFile=160901_Lung_AA_Neg_17; MgfId=741

CH$NAME: PE 34:4
CH$COMPOUND_CLASS: PE
CH$FORMULA: C₃₉H₇₀NO₈P
CH$EXACT_MASS: 711.483902
CH$SMILES: CCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C39H70NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-14-12-10-8-6-4-2/h5,7,11,13,16-17,19-20,37H,3-4,6,8-10,12,14-15,18,21-36,40H2,1-2H3,(H,43,44)/b7-5-,13-11-,17-16-,20-19-
CH$LINK: INCHIKEY MNVGUNLOWKLLFC-WNXRHBFNSA-N
CH$LINK: PUBCHEM CID:138212407

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 8.782741
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 710.474

PK$SPLASH: splash10-0w29-0079000400-2e5fadf3ce1f4599c37e
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  196.038 30 92
  205.201 45 138
  227.199 325 999
  249.187 131 403
  259.227 33 101
  259.25 81 249
  279.227 20 61
  281.246 90 276
  303.223 316 972
  303.234 307 944
  303.245 184 566
  322.952 20 61
  424.231 40 123
  500.254 20 61
  632.555 20 61
  710.441 153 470
  710.471 173 532
  710.487 112 344
//