ACCESSION: MSBNK-RIKEN_IMS-LQB00110
RECORD_TITLE: PC 36:5; 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 small intestine; TwoDicalId=14; MgfFile=160907_Small_Intestine_EPA_Neg_06; MgfId=985

CH$NAME: PC 36:5
CH$COMPOUND_CLASS: PC
CH$FORMULA: C₄₄H₇₈NO₈P
CH$EXACT_MASS: 779.546502
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C44H78NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h8,10,14,16,20-21,23,25,29,31,42H,6-7,9,11-13,15,17-19,22,24,26-28,30,32-41H2,1-5H3/b10-8-,16-14-,21-20-,25-23-,31-29-
CH$LINK: INCHIKEY KLTHQSWIRFFBRI-KOQZQRJKSA-N
CH$LINK: COMPTOX DTXSID10647288
CH$LINK: PUBCHEM CID:24778724

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 8.91649
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$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 838.5594

PK$SPLASH: splash10-114i-0069100800-ab312ca44b949b7d4f3d
PK$NUM_PEAK: 79
PK$PEAK: m/z int. rel.int.
  78.958 163 2
  107.085 45 0
  117.071 40 0
  121.102 35 0
  137.132 40 0
  151.148 95 1
  152.992 35 0
  163.149 70 1
  165.164 50 0
  168.042 1346 21
  177.092 95 1
  177.164 100 1
  181.125 45 0
  191.105 50 0
  195.139 35 0
  202.541 36 0
  203.18 1381 21
  206.059 65 1
  215.18 71 1
  217.125 75 1
  223.17 341 5
  224.069 1769 27
  229.195 150 2
  231.141 55 0
  237.216 35 0
  242.077 116 1
  245.156 75 1
  254.439 141 2
  255.232 32721 514
  256.235 36 0
  256.424 48 0
  257.227 9570 150
  271.205 85 1
  281.192 25 0
  283.208 352 5
  283.263 30 0
  284.269 20 0
  285.187 25 0
  299.201 61 0
  300.277 310 4
  300.298 28 0
  301.124 22 0
  301.217 63630 999
  302.221 96 1
  391.226 219 3
  406.275 80 1
  409.235 63 0
  437.21 20 0
  452.252 65 1
  462.296 1407 22
  478.228 18 0
  478.806 36 0
  480.307 8622 135
  480.69 15 0
  495.269 41 0
  508.283 766 12
  517.327 35 0
  526.288 628 9
  693.439 131 2
  693.468 50 0
  719.456 80 1
  719.489 35 0
  762.064 45 0
  762.095 153 2
  762.116 50 0
  762.142 76 1
  762.159 45 0
  764.52 57945 910
  764.703 27 0
  765.083 45 0
  765.489 45 0
  765.521 203 3
  778.538 25 0
  779.46 168 2
  779.485 744 11
  779.537 35 0
  835.913 40 0
  838.557 6256 98
  841.869 20 0
//