ACCESSION: MSBNK-RIKEN_IMS-LQB00620
RECORD_TITLE: PE 44:11; 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 muscle; TwoDicalId=94; MgfFile=160824_Muscle_normal_Neg_03; MgfId=602

CH$NAME: PE 44:11
CH$COMPOUND_CLASS: PE
CH$FORMULA: C₄₉H₇₆NO₈P
CH$EXACT_MASS: 837.530852
CH$SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C49H76NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(51)55-45-47(46-57-59(53,54)56-44-43-50)58-49(52)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,29-32,36,38,47H,3-4,9-10,15-16,21-22,27-28,33-35,37,39-46,50H2,1-2H3,(H,53,54)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-,38-36-
CH$LINK: INCHIKEY JCLZWTOIRFULGD-SUDBCHAPSA-N
CH$LINK: PUBCHEM CID:138183664

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 8.961686
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 836.524

PK$SPLASH: splash10-004r-0039010070-4a7d6a8d36b48e6ceaf0
PK$NUM_PEAK: 163
PK$PEAK: m/z int. rel.int.
  78.958 92 6
  81.071 8 0
  83.052 9 0
  93.07 18 1
  95.085 9 0
  96.968 22 1
  105.07 11 0
  107.081 11 0
  107.088 24 1
  109.099 17 1
  117.068 17 1
  119.089 12 0
  121.102 40 2
  122.001 26 1
  123.12 13 0
  131.085 13 0
  133.101 39 2
  135.117 30 1
  137.129 10 0
  137.141 8 0
  140.011 270 17
  143.084 8 0
  147.117 23 1
  149.057 9 0
  149.127 11 0
  149.136 16 1
  151.146 13 0
  152.995 103 6
  159.117 8 0
  161.131 23 1
  163.075 16 1
  163.148 32 2
  167.107 10 0
  173.135 11 0
  175.148 33 2
  177.086 18 1
  177.098 9 0
  177.165 133 8
  178.029 16 1
  181.122 16 1
  187.147 13 0
  189.161 21 1
  189.171 19 1
  191.103 8 0
  191.112 8 0
  191.178 105 6
  195.135 18 1
  196.037 473 31
  199.152 11 0
  201.163 19 1
  203.105 9 0
  203.18 38 2
  205.123 11 0
  205.204 8 0
  207.134 12 0
  213.164 8 0
  214.047 47 3
  215.179 13 0
  217.121 19 1
  217.197 17 1
  219.145 12 0
  221.155 8 0
  227.174 9 0
  229.195 587 38
  231.138 15 0
  231.209 78 5
  241.196 23 1
  245.156 18 1
  249.184 152 10
  251.198 36 2
  255.213 38 2
  255.234 13 0
  255.245 9 0
  257.154 14 0
  257.217 10 0
  259.168 9 0
  273.184 9 0
  279.232 9 0
  281.225 22 1
  282.346 12 0
  282.369 17 1
  283.241 4590 303
  283.266 419 27
  285.257 452 29
  297.223 42 2
  301.206 13 0
  301.223 9 0
  303.225 9 0
  309.206 10 0
  309.221 55 3
  311.229 16 1
  311.243 16 1
  325.215 10 0
  326.19 24 1
  326.207 30 1
  327.231 11006 728
  327.286 12 0
  327.342 8 0
  328.219 42 2
  328.243 21 1
  329.247 6968 461
  330.252 11 0
  419.255 408 27
  420.238 11 0
  421.236 9 0
  421.269 17 1
  437.267 156 10
  438.287 9 0
  439.257 16 1
  450.222 7 0
  450.244 9 0
  452.249 20 1
  463.227 9 0
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  465.236 60 3
  465.254 19 1
  465.268 8 0
  480.318 4 0
  483.254 9 0
  506.26 108 7
  506.284 16 1
  506.303 5 0
  508.28 446 29
  524.258 47 3
  524.278 112 7
  524.323 10 0
  524.634 12 0
  526.286 2661 176
  527.29 10 0
  552.285 4 0
  657.735 8 0
  676.496 13 0
  747.163 9 0
  747.505 6 0
  748.487 12 0
  749.473 80 5
  749.508 786 52
  754.549 7 0
  762.513 8 0
  762.549 7 0
  764.494 9 0
  764.539 17 1
  765.517 7 0
  776.515 6 0
  804.497 9 0
  804.53 8 0
  818.511 6 0
  833.823 11 0
  833.855 33 2
  833.885 17 1
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  833.974 7 0
  835.604 6 0
  835.913 6 0
  836.076 9 0
  836.175 6 0
  836.304 5 0
  836.438 56 3
  836.52 15105 999
  837.489 21 1
  837.516 44 2
  837.554 19 1
  838.019 6 0
//