ACCESSION: MSBNK-RIKEN_IMS-LQB00339
RECORD_TITLE: PS 40:5; 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=121; MgfFile=160729_spleen_EPA_07_Neg_never; MgfId=879

CH$NAME: PS 40:5
CH$COMPOUND_CLASS: PS
CH$FORMULA: C₄₆H₈₀NO₁₀P
CH$EXACT_MASS: 837.551982
CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(N)C(O)=O)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C46H80NO10P/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/h5,7,11,13,17,19,21-22,26,28,42-43H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-41,47H2,1-2H3,(H,50,51)(H,52,53)/b7-5-,13-11-,19-17-,22-21-,28-26-
CH$LINK: INCHIKEY PZEFRSYCROBXSJ-NIZIMQIGSA-N
CH$LINK: PUBCHEM CID:138241231

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 8.863055
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 836.5433

PK$SPLASH: splash10-00lj-0182800980-36fe196c1aef7580ef63
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
  78.959 662 41
  96.967 80 5
  134.979 45 2
  134.991 25 1
  152.994 2104 132
  154.998 15 0
  171.005 73 4
  231.21 50 3
  281.246 30 1
  282.245 25 1
  282.38 50 3
  283.264 15470 977
  283.308 37 2
  284.262 126 7
  284.279 35 2
  285.253 188 11
  285.265 213 13
  327.234 40 2
  328.21 26 1
  328.241 35 2
  329.247 4257 269
  417.925 25 1
  417.961 35 2
  419.218 169 10
  419.255 8898 562
  420.255 151 9
  420.274 66 4
  437.264 3791 239
  438.255 35 2
  438.274 55 3
  439.273 55 3
  465.24 1818 114
  480.315 10 0
  483.242 236 14
  483.261 226 14
  500.138 10 0
  501.815 10 0
  506.28 10 0
  523.331 10 0
  524.307 30 1
  524.537 14 0
  552.283 10 0
  570.251 10 0
  747.111 35 2
  747.144 40 2
  748.459 25 1
  748.489 35 2
  748.515 50 3
  749.434 75 4
  749.509 15821 999
  749.634 20 1
  750.484 43 2
  750.546 64 4
  762.557 31 1
  833.905 48 3
  836.448 25 1
  836.541 15464 977
  837.1 26 1
  837.54 35 2
//