ACCESSION: MSBNK-RIKEN_IMS-LQB00345
RECORD_TITLE: PS 42:10; 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=479; MgfFile=160729_spleen_DHA_12_Neg_never; MgfId=714

CH$NAME: PS 42:10
CH$COMPOUND_CLASS: PS
CH$FORMULA: C₄₈H₇₄NO₁₀P
CH$EXACT_MASS: 855.505032
CH$SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCC(=O)OCC(COP(O)(=O)OCC(N)C(O)=O)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C48H74NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(51)59-44(42-57-60(54,55)58-43-45(49)48(52)53)41-56-46(50)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,22,24-25,27-28,30,34,36,44-45H,3-4,9-10,15-16,21,23,26,29,31-33,35,37-43,49H2,1-2H3,(H,52,53)(H,54,55)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,24-22-,27-25-,30-28-,36-34-
CH$LINK: INCHIKEY WXLDEVYPZQFZLE-GGLIIMCGSA-N
CH$LINK: PUBCHEM CID:138292917

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 8.073263
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 854.5099

PK$SPLASH: splash10-001i-0192500250-74bec177ab6d7c6cfcfa
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  78.957 91 28
  97.029 65 20
  121.062 60 18
  140.011 70 21
  152.988 101 31
  153.0 91 28
  162.065 80 24
  196.034 234 72
  196.044 102 31
  214.05 60 18
  225.179 63 19
  225.193 131 40
  255.164 80 24
  255.183 80 24
  255.23 70 21
  269.243 91 28
  283.263 3225 999
  293.191 55 17
  295.204 53 16
  301.179 33 10
  303.227 207 64
  311.204 203 62
  327.228 387 119
  337.183 90 27
  355.183 110 34
  373.2 163 50
  439.217 110 34
  457.238 50 15
  463.221 347 107
  480.302 1148 355
  480.322 639 198
  481.238 144 44
  564.349 20 6
  570.251 20 6
  599.245 20 6
  602.348 30 9
  767.414 50 15
  767.44 143 44
  767.465 602 186
  767.503 173 53
  767.529 50 15
  820.542 40 12
  836.467 81 25
  836.496 173 53
  836.513 203 62
  836.528 91 28
  836.567 70 21
  854.454 152 47
  854.483 427 132
  854.511 856 265
  854.544 132 40
  854.586 110 34
  855.468 37 11
  855.524 101 31
//