ACCESSION: MSBNK-RIKEN_IMS-LQB00612
RECORD_TITLE: PE 41:6; LC-ESI-QTOF; MS2
DATE: 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=277; MgfFile=160902_Heart_DHA_Neg_12; MgfId=1249

CH$NAME: PE 41:6
CH$COMPOUND_CLASS: PE
CH$FORMULA: C₄₆H₈₀NO₈P
CH$EXACT_MASS: 806.1209999999999
CH$SMILES: CCCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C46H80NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47)42-52-45(48)38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,27,29,33,35,44H,3-4,6,8-10,12,14-16,18,20-21,24-26,28,30-32,34,36-43,47H2,1-2H3,(H,50,51)/b7-5-,13-11-,19-17-,23-22-,29-27-,35-33-
CH$LINK: INCHIKEY PITVJCPCBXGCHJ-MXQGKLILSA-N
CH$LINK: PUBCHEM CID:134758124

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 10.72561
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 804.5521

PK$SPLASH: splash10-0ufr-0075100090-9e1dc275aa89b51cceb9
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  78.959 16 5
  121.999 10 3
  140.011 53 18
  177.163 19 6
  191.187 16 5
  196.037 61 21
  229.198 112 38
  231.134 10 3
  249.187 44 15
  255.232 17 5
  281.247 25 8
  282.364 10 3
  283.242 612 212
  296.35 7 2
  297.222 11 3
  297.278 1435 497
  309.226 13 4
  325.221 6 2
  327.232 1641 569
  450.23 6 2
  464.307 40 13
  466.965 6 2
  476.321 56 19
  491.341 7 2
  494.32 269 93
  494.347 44 15
  506.259 40 13
  524.267 22 7
  730.579 36 12
  731.611 6 2
  736.577 6 2
  743.599 19 6
  744.614 61 21
  802.018 9 3
  804.545 2883 999
  804.651 6 2
//