ACCESSION: MSBNK-RIKEN_IMS-LQB00530
RECORD_TITLE: PC 36:2; 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 brain; TwoDicalId=185; MgfFile=160720_brain_DHA_12_Neg; MgfId=1172

CH$NAME: PC 36:2
CH$COMPOUND_CLASS: PC
CH$FORMULA: C₄₄H₈₄NO₈P
CH$EXACT_MASS: 785.593452
CH$SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC
CH$IUPAC: InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,42H,6-19,24-41H2,1-5H3/b22-20-,23-21-
CH$LINK: INCHIKEY SNKAWJBJQDLSFF-YEUCEMRASA-N
CH$LINK: PUBCHEM CID:6437081

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 9.988627
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 844.6078

PK$SPLASH: splash10-00e9-0090000810-f0f0dffb7cff56704f48
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  78.957 70 2
  133.305 20 0
  144.107 20 0
  152.996 45 1
  168.044 326 12
  171.311 23 0
  198.744 20 0
  224.064 275 10
  242.083 20 0
  253.214 142 5
  255.231 1897 74
  279.228 71 2
  280.345 40 1
  280.37 102 3
  280.395 67 2
  281.247 25521 999
  282.248 63 2
  283.259 43 1
  303.228 70 2
  307.261 1479 57
  307.287 61 2
  309.282 131 5
  417.233 70 2
  462.301 60 2
  474.296 43 1
  480.304 110 4
  488.285 92 3
  488.312 420 16
  494.645 20 0
  506.045 21 0
  506.304 328 12
  506.323 1293 50
  532.336 100 3
  532.401 20 0
  564.536 20 0
  606.546 20 0
  699.474 30 1
  725.52 23 0
  748.514 43 1
  757.557 90 3
  768.109 110 4
  768.172 50 1
  769.558 35 1
  770.397 43 1
  770.544 4934 193
  770.568 20918 819
  770.997 26 1
  771.554 97 3
  784.61 80 3
  785.529 183 7
  844.54 125 4
  844.603 3009 117
  844.664 71 2
//