ACCESSION: MSBNK-RIKEN_IMS-LQB00228
RECORD_TITLE: PE 42:7; 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 heart; TwoDicalId=274; MgfFile=160902_Heart_DHA_Neg_14; MgfId=1042

CH$NAME: PE 42:7
CH$COMPOUND_CLASS: PE
CH$FORMULA: C₄₇H₈₀NO₈P
CH$EXACT_MASS: 817.562152
CH$SMILES: CCCCCCCC\C=C/CCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C47H80NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48)43-53-46(49)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-20,22,24,28,30,34,36,45H,3-4,6,8-10,12,14-16,21,23,25-27,29,31-33,35,37-44,48H2,1-2H3,(H,51,52)/b7-5-,13-11-,19-17-,20-18-,24-22-,30-28-,36-34-
CH$LINK: INCHIKEY XRZUHOFZIRSWMJ-LJHHLTENSA-N
CH$LINK: PUBCHEM CID:138299684

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 10.25158
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 816.5525

PK$SPLASH: splash10-0690-0029010070-b6cbf1df41435c0fef1f
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  78.958 10 5
  93.066 10 5
  140.011 25 12
  163.072 10 5
  177.162 15 7
  187.156 10 5
  191.18 10 5
  196.037 65 32
  215.184 10 5
  229.197 95 47
  249.182 20 10
  255.21 10 5
  283.241 474 239
  308.322 10 5
  309.219 10 5
  309.278 1062 536
  327.231 1382 697
  432.288 10 5
  488.309 65 32
  506.283 21 10
  506.316 158 79
  506.335 106 53
  742.57 37 18
  748.508 10 5
  813.981 21 10
  816.551 1980 999
//