MassBank Record: MSBNK-RIKEN_IMS-LQB00332
ACCESSION: MSBNK-RIKEN_IMS-LQB00332
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
//