ACCESSION: MSBNK-RIKEN_IMS-LQB00340
RECORD_TITLE: PS 40:6; 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 brain; TwoDicalId=19; MgfFile=160720_brain_DHA_12_Neg; MgfId=742

CH$NAME: PS 40:6
CH$COMPOUND_CLASS: PS
CH$FORMULA: C₄₆H₇₈NO₁₀P
CH$EXACT_MASS: 835.536332
CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(N)C(O)=O)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C46H78NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(49)57-42(40-55-58(52,53)56-41-43(47)46(50)51)39-54-44(48)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,32,34,42-43H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-31,33,35-41,47H2,1-2H3,(H,50,51)(H,52,53)/b7-5-,13-11-,19-17-,22-21-,28-26-,34-32-
CH$LINK: INCHIKEY LYYHRRPTEXPVOR-HSBBONCLSA-N
CH$LINK: PUBCHEM CID:91746251

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 8.68651
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 834.5288

PK$SPLASH: splash10-00ls-0171900530-ecb9a80705334085a7f0
PK$NUM_PEAK: 68
PK$PEAK: m/z int. rel.int.
  78.72 62 0
  78.958 3159 42
  96.969 786 10
  134.981 193 2
  149.132 84 1
  152.527 107 1
  152.995 14542 194
  165.989 43 0
  171.006 427 5
  177.161 162 2
  189.167 43 0
  191.179 70 0
  229.194 592 7
  249.176 111 1
  249.196 60 0
  255.21 60 0
  281.236 85 1
  282.349 86 1
  282.382 336 4
  283.263 74791 999
  284.243 114 1
  284.271 124 1
  309.222 50 0
  327.232 12592 168
  417.937 162 2
  417.973 143 1
  419.114 48 0
  419.255 55848 746
  420.245 67 0
  435.901 87 1
  437.265 24332 325
  437.337 64 0
  453.035 51 0
  461.785 62 0
  463.224 7353 98
  478.136 43 0
  481.235 1621 21
  481.273 50 0
  494.17 30 0
  506.304 30 0
  518.098 33 0
  524.278 90 1
  524.296 51 0
  524.309 111 1
  531.023 30 0
  550.269 53 0
  566.877 56 0
  571.151 50 0
  651.41 60 0
  745.09 83 1
  745.152 184 2
  746.495 43 0
  747.309 40 0
  747.494 57344 766
  747.569 95 1
  748.478 160 2
  748.532 124 1
  773.509 40 0
  831.826 43 0
  831.892 142 1
  831.932 50 0
  834.43 71 0
  834.529 34959 467
  834.586 421 5
  835.508 245 3
  835.536 102 1
  835.552 184 2
  839.526 83 1
//