ACCESSION: MSBNK-RIKEN_IMS-LQB00592
RECORD_TITLE: PE 40:6; 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 brain; TwoDicalId=6; MgfFile=160720_brain_AA_20_Neg; MgfId=1260

CH$NAME: PE 40:6
CH$COMPOUND_CLASS: PE
CH$FORMULA: C₄₅H₇₈NO₈P
CH$EXACT_MASS: 792.0939999999999
CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C45H78NO8P/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/h5,7,11,13,17,19,21-22,26,28,32,34,43H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-31,33,35-42,46H2,1-2H3,(H,49,50)/b7-5-,13-11-,19-17-,22-21-,28-26-,34-32-
CH$LINK: INCHIKEY XYYHNDVKALDFHQ-HSBBONCLSA-N
CH$LINK: PUBCHEM CID:6426737

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 10.13184
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 790.538

PK$SPLASH: splash10-003r-0195100300-875894ace6290782942c
PK$NUM_PEAK: 121
PK$PEAK: m/z int. rel.int.
  78.959 805 6
  81.069 90 0
  93.069 193 1
  95.087 81 0
  96.967 132 1
  96.974 81 0
  105.071 173 1
  107.087 286 2
  109.101 188 1
  117.07 245 1
  119.085 122 0
  121.1 510 4
  121.997 265 2
  123.117 213 1
  131.086 132 1
  133.102 337 2
  135.117 264 2
  137.134 233 1
  140.011 2462 19
  147.118 234 1
  149.13 234 1
  149.14 111 0
  151.152 91 0
  152.996 172 1
  153.092 101 0
  157.1 91 0
  159.117 77 0
  161.13 183 1
  163.075 297 2
  163.148 448 3
  167.109 84 0
  173.141 75 0
  175.149 296 2
  177.092 142 1
  177.165 1142 9
  178.023 142 1
  178.033 81 0
  181.122 90 0
  187.15 153 1
  189.163 193 1
  191.105 110 0
  191.179 1102 8
  193.126 111 0
  195.433 94 0
  196.037 4673 37
  201.168 110 0
  203.102 99 0
  203.18 296 2
  207.134 104 0
  214.049 398 3
  215.178 80 0
  217.121 110 0
  217.198 144 1
  219.14 87 0
  229.126 83 0
  229.194 5159 41
  231.136 115 0
  241.195 243 1
  243.143 80 0
  249.172 244 1
  249.187 1143 9
  255.194 102 0
  255.211 285 2
  257.158 141 1
  271.171 161 1
  281.218 151 1
  281.244 140 1
  282.349 81 0
  282.365 239 1
  282.383 332 2
  283.19 55 0
  283.258 123803 999
  283.507 73 0
  283.976 61 0
  284.262 146 1
  285.26 63 0
  291.209 93 0
  297.218 122 0
  297.237 81 0
  309.221 480 3
  310.282 60 0
  325.214 81 0
  326.191 103 0
  326.202 224 1
  326.216 282 2
  327.051 111 0
  327.233 87273 704
  328.231 187 1
  406.268 121 0
  406.286 81 0
  419.235 70 0
  419.257 112 0
  450.236 216 1
  462.279 707 5
  462.302 2902 23
  478.331 30 0
  478.805 114 0
  480.309 21690 175
  480.364 122 0
  481.3 52 0
  482.959 36 0
  506.263 1580 12
  506.33 35 0
  524.248 173 1
  524.275 967 7
  524.318 112 0
  655.082 66 0
  703.532 73 0
  716.593 104 0
  772.518 43 0
  787.995 92 0
  788.019 71 0
  788.049 286 2
  788.079 163 1
  788.105 100 0
  789.497 40 0
  790.322 40 0
  790.534 49398 399
  791.502 69 0
  791.532 235 1
  791.566 163 1
//