ACCESSION: MSBNK-RIKEN_IMS-LQB00617
RECORD_TITLE: PE 42:11; 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 muscle; TwoDicalId=167; MgfFile=160824_Muscle_normal_Neg_03; MgfId=492

CH$NAME: PE 42:11
CH$COMPOUND_CLASS: PE
CH$FORMULA: C₄₇H₇₂NO₈P
CH$EXACT_MASS: 810.0679999999999
CH$SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C47H72NO8P/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/h5-8,11-14,17-20,22,24-25,27-28,30-31,33-34,36,45H,3-4,9-10,15-16,21,23,26,29,32,35,37-44,48H2,1-2H3,(H,51,52)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,24-22-,27-25-,30-28-,33-31-,36-34-
CH$LINK: INCHIKEY ZAJJKMUFMHJZRS-UYABLQOYSA-N
CH$LINK: PUBCHEM CID:138310701

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 8.547914
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 808.4932

PK$SPLASH: splash10-0a6r-0038100090-4d83101c1d89c13c0c4d
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
  78.958 70 16
  140.009 95 22
  140.019 35 8
  175.148 25 5
  177.167 41 9
  191.178 40 9
  196.038 223 51
  203.186 50 11
  214.05 50 11
  229.196 177 41
  229.21 40 9
  249.188 70 16
  255.215 35 8
  255.236 65 15
  257.224 254 59
  269.242 25 5
  281.231 31 7
  283.243 1284 298
  283.268 107 24
  284.249 20 4
  287.208 25 5
  299.234 23 5
  301.185 41 9
  301.215 1960 455
  327.23 3648 848
  328.241 24 5
  343.22 80 18
  345.237 38 8
  391.221 31 7
  409.229 30 6
  419.253 106 24
  437.265 30 6
  464.303 25 5
  480.247 111 25
  480.277 25 5
  481.322 10 2
  482.315 10 2
  498.242 97 22
  498.258 515 119
  498.28 82 19
  498.33 13 3
  500.274 10 2
  506.242 50 11
  506.27 80 18
  524.238 26 6
  524.281 65 15
  524.324 20 4
  600.927 10 2
  647.45 15 3
  651.474 23 5
  721.455 46 10
  721.485 55 12
  721.51 40 9
  776.5 56 13
  790.557 40 9
  805.943 60 13
  808.405 46 10
  808.439 322 74
  808.485 4299 999
  808.515 1370 318
  808.575 95 22
  808.701 16 3
  809.49 30 6
//