ACCESSION: MSBNK-RIKEN_IMS-LQB00718
RECORD_TITLE: PS 39:6; 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 spleen; TwoDicalId=817; MgfFile=160729_spleen_DHA_13_Neg; MgfId=641

CH$NAME: PS 39:6
CH$COMPOUND_CLASS: PS
CH$FORMULA: C₄₅H₇₆NO₁₀P
CH$EXACT_MASS: 821.520682
CH$SMILES: CCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(N)C(O)=O)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C45H76NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-44(48)56-41(39-54-57(51,52)55-40-42(46)45(49)50)38-53-43(47)36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,25,27,31,33,41-42H,3-4,6,8-10,12,14-16,18,20,23-24,26,28-30,32,34-40,46H2,1-2H3,(H,49,50)(H,51,52)/b7-5-,13-11-,19-17-,22-21-,27-25-,33-31-
CH$LINK: INCHIKEY JDWLFPUFMDBHEL-KAFSZNKPSA-N
CH$LINK: PUBCHEM CID:138184086

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 8.489819
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 820.5176

PK$SPLASH: splash10-00yi-0091601680-ac61b911cda73c084cc0
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  78.958 45 49
  152.997 111 122
  171.014 11 12
  241.011 15 16
  255.232 30 33
  269.231 111 122
  269.25 904 999
  279.232 35 38
  281.25 181 200
  283.238 70 77
  283.265 85 94
  297.234 35 38
  297.28 25 27
  327.221 45 49
  327.237 115 127
  377.242 50 55
  391.224 25 27
  405.21 45 49
  405.235 305 337
  405.249 162 179
  423.228 55 60
  423.256 187 206
  463.215 55 60
  463.231 40 44
  478.286 40 44
  478.31 45 49
  480.304 36 39
  481.191 10 11
  481.231 16 17
  539.308 10 11
  540.318 10 11
  558.302 10 11
  626.55 10 11
  627.528 100 110
  628.515 110 121
  628.545 21 23
  658.587 50 55
  673.42 16 17
  715.486 16 17
  732.507 11 12
  733.446 111 122
  733.473 549 607
  733.498 301 332
  746.503 60 66
  760.616 65 71
  788.496 36 39
  802.508 20 22
  820.458 70 77
  820.481 101 111
  820.521 865 956
  820.552 204 225
  820.576 81 89
  820.613 60 66
  820.635 35 38
  821.528 16 17
//