ACCESSION: MSBNK-RIKEN_IMS-LQB00560
RECORD_TITLE: PE 34:0; 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=365; MgfFile=160720_brain_AA_18_Neg; MgfId=1568

CH$NAME: PE 34:0
CH$COMPOUND_CLASS: PE
CH$FORMULA: C₃₉H₇₈NO₈P
CH$EXACT_MASS: 719.546502
CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(O)(=O)OCCN
CH$IUPAC: InChI=1S/C39H78NO8P/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/h37H,3-36,40H2,1-2H3,(H,43,44)
CH$LINK: INCHIKEY RPJZYOHZALDGKI-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:9546967

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 10.94608
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 718.5385

PK$SPLASH: splash10-0a4i-0090000300-4626b65566da64983851
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  78.958 73 6
  140.01 91 8
  196.038 142 13
  214.047 52 4
  254.433 116 11
  255.231 10440 999
  256.233 31 2
  256.73 23 2
  282.247 21 2
  282.378 31 2
  283.26 3582 343
  406.255 21 2
  419.262 20 1
  434.269 91 8
  452.267 111 10
  452.291 50 4
  462.313 123 11
  480.305 521 49
  481.677 31 2
  716.35 42 4
  718.482 91 8
  718.505 439 42
  718.533 3213 307
  718.56 1390 133
//