ACCESSION: MSBNK-RIKEN_IMS-LQB00330
RECORD_TITLE: PS 38:6; 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=211; MgfFile=160729_spleen_DHA_15_Neg; MgfId=653

CH$NAME: PS 38:6
CH$COMPOUND_CLASS: PS
CH$FORMULA: C₄₄H₇₄NO₁₀P
CH$EXACT_MASS: 807.505032
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(N)C(O)=O)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C44H74NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,24,26,30,32,40-41H,3-4,6,8-10,12,14-16,19,22-23,25,27-29,31,33-39,45H2,1-2H3,(H,48,49)(H,50,51)/b7-5-,13-11-,18-17-,21-20-,26-24-,32-30-
CH$LINK: INCHIKEY PWBBJQOVCTWPIM-LGFBOSHVSA-N
CH$LINK: PUBCHEM CID:71585836

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 8.299236
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 806.5011

PK$SPLASH: splash10-0a4i-0195300660-66d5cf5049fae179d8a4
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  78.96 500 38
  96.969 142 10
  136.968 50 3
  152.996 2384 181
  171.005 70 5
  229.196 111 8
  241.192 40 3
  254.44 164 12
  255.233 13149 999
  256.241 42 3
  279.234 83 6
  281.238 141 10
  283.24 653 49
  283.257 266 20
  283.269 704 53
  284.252 95 7
  284.266 357 27
  303.232 90 6
  325.217 82 6
  327.234 2164 164
  328.239 102 7
  343.234 224 17
  389.986 103 7
  391.226 6364 483
  409.236 3466 263
  417.243 75 5
  419.247 234 17
  419.262 377 28
  420.249 204 15
  420.269 71 5
  437.271 182 13
  463.224 1134 86
  464.233 101 7
  480.317 40 3
  481.228 194 14
  481.247 121 9
  481.299 20 1
  492.368 20 1
  496.298 23 1
  517.33 40 3
  628.523 20 1
  717.217 40 3
  719.47 11294 858
  719.532 135 10
  720.468 51 3
  747.496 30 2
  748.464 60 4
  748.483 112 8
  748.507 295 22
  788.536 43 3
  803.962 50 3
  805.398 31 2
  806.426 51 3
  806.502 11185 850
  806.605 71 5
  806.748 33 2
  807.503 60 4
//