ACCESSION: MSBNK-RIKEN_IMS-LQB00175
RECORD_TITLE: PE 34:1; 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 brain; TwoDicalId=80; MgfFile=160720_brain_AA_18_Neg; MgfId=1248

CH$NAME: PE 34:1
CH$COMPOUND_CLASS: PE
CH$FORMULA: C₃₉H₇₆NO₈P
CH$EXACT_MASS: 717.530852
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCCCCCC\C=C/CCCCCCCC
CH$IUPAC: InChI=1S/C39H76NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,37H,3-16,19-36,40H2,1-2H3,(H,43,44)/b18-17-
CH$LINK: INCHIKEY FHQVHHIBKUMWTI-ZCXUNETKSA-N
CH$LINK: PUBCHEM CID:5282290

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 10.02496
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 716.5241

PK$SPLASH: splash10-001i-0090000100-2fcaeda5ce286d5ebe68
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  78.957 244 3
  96.968 61 0
  122.0 102 1
  140.01 867 13
  178.022 40 0
  196.038 909 14
  214.052 111 1
  252.432 62 0
  253.218 2023 31
  254.423 61 0
  254.449 146 2
  255.233 24150 380
  280.352 80 1
  280.366 122 1
  280.383 149 2
  280.408 49 0
  281.154 53 0
  281.249 63488 999
  281.307 50 0
  282.248 118 1
  283.252 275 4
  283.266 642 10
  378.251 40 0
  434.263 815 12
  452.26 1027 16
  452.282 2119 33
  460.271 224 3
  460.293 172 2
  462.306 60 0
  478.269 101 1
  478.294 357 5
  479.523 20 0
  480.287 70 1
  480.317 81 1
  558.574 20 0
  714.241 72 1
  714.297 53 0
  716.523 18762 295
  716.59 154 2
  717.528 52 0
//