ACCESSION: MSBNK-RIKEN_IMS-LQB00609
RECORD_TITLE: PE 40:8; 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 kidney; TwoDicalId=92; MgfFile=160827_Kidney_DHA_Neg_15; MgfId=1080

CH$NAME: PE 40:8
CH$COMPOUND_CLASS: PE
CH$FORMULA: C₄₅H₇₄NO₈P
CH$EXACT_MASS: 788.0619999999999
CH$SMILES: CCCCC\C=C/C\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C45H74NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-19,21-23,26,28,32,34,43H,3-4,6,8-10,15-16,20,24-25,27,29-31,33,35-42,46H2,1-2H3,(H,49,50)/b7-5-,13-11-,14-12-,19-17-,22-21-,23-18-,28-26-,34-32-
CH$LINK: INCHIKEY HIZMZVSEIXACMP-LNYCXSEGSA-N
CH$LINK: PUBCHEM CID:138168948

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 8.939324
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 786.5043

PK$SPLASH: splash10-004i-0095100500-272228be1a34dcd8d526
PK$NUM_PEAK: 68
PK$PEAK: m/z int. rel.int.
  78.958 205 13
  117.073 50 3
  122.0 60 3
  133.101 60 3
  135.118 80 5
  140.004 102 6
  140.013 356 22
  149.136 70 4
  152.995 235 15
  161.129 50 3
  163.152 73 4
  175.147 60 3
  177.166 173 11
  191.181 163 10
  196.037 920 59
  201.162 60 3
  214.045 50 3
  229.194 775 50
  249.168 60 3
  249.185 254 16
  255.214 70 4
  261.219 70 4
  278.359 87 5
  279.188 56 3
  279.231 15358 991
  281.248 147 9
  282.368 96 6
  283.241 5979 386
  283.265 925 59
  283.286 75 4
  303.22 141 9
  303.24 142 9
  309.226 103 6
  326.206 157 10
  327.231 14206 917
  415.226 111 7
  417.229 50 3
  419.249 572 36
  419.27 204 13
  433.233 50 3
  437.238 71 4
  437.264 306 19
  437.282 82 5
  458.241 91 5
  458.264 327 21
  458.282 122 7
  476.251 625 40
  476.274 2377 153
  485.917 20 1
  492.349 23 1
  500.271 33 2
  506.263 155 10
  524.265 112 7
  524.287 143 9
  541.325 52 3
  699.437 71 4
  699.458 204 13
  699.479 377 24
  699.499 816 52
  699.54 80 5
  712.491 20 1
  768.525 23 1
  784.007 83 5
  784.525 22 1
  786.503 15485 999
  786.592 42 2
  787.476 60 3
  787.547 45 2
//