ACCESSION: MSBNK-RIKEN_IMS-LQB00103
RECORD_TITLE: PC 34:0; 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=92; MgfFile=160720_brain_EPA_06_Neg; MgfId=1365

CH$NAME: PC 34:0
CH$COMPOUND_CLASS: PC
CH$FORMULA: C₄₂H₈₄NO₈P
CH$EXACT_MASS: 761.593452
CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C
CH$IUPAC: InChI=1S/C42H84NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h40H,6-39H2,1-5H3
CH$LINK: INCHIKEY PZNPLUBHRSSFHT-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:10147142

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 10.74245
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 820.6093

PK$SPLASH: splash10-052b-0090000600-228d68fd75227b8a4f9d
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  78.957 80 2
  168.041 531 15
  224.066 509 14
  224.086 44 1
  242.078 43 1
  254.434 132 3
  255.233 34807 995
  281.244 62 1
  282.374 65 1
  283.264 13324 381
  284.265 30 0
  331.273 30 0
  391.217 40 1
  419.251 100 2
  424.874 30 0
  434.305 63 1
  462.303 317 9
  480.304 276 7
  480.332 101 2
  490.309 122 3
  490.327 347 9
  490.354 143 4
  506.729 30 0
  508.341 2161 61
  508.381 81 2
  564.52 40 1
  564.575 33 0
  628.522 61 1
  673.554 30 0
  675.505 93 2
  701.528 73 2
  744.161 50 1
  744.225 111 3
  744.26 71 2
  745.628 131 3
  746.269 30 0
  746.57 34947 999
  746.647 128 3
  747.074 47 1
  747.564 175 5
  760.629 50 1
  761.509 60 1
  761.545 316 9
  788.574 31 0
  820.563 392 11
  820.61 3069 87
//