ACCESSION: MSBNK-RIKEN_IMS-LQB00167
RECORD_TITLE: PC 44:8; 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=534; MgfFile=160729_spleen_AA_19_Neg; MgfId=1242

CH$NAME: PC 44:8
CH$COMPOUND_CLASS: PC
CH$FORMULA: C₅₂H₈₈NO₈P
CH$EXACT_MASS: 885.624752
CH$SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCC(=O)OC(COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP([O-])(=O)OCC[N+](C)(C)C
CH$IUPAC: InChI=1S/C52H88NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-29-31-33-35-37-39-41-43-45-52(55)61-50(49-60-62(56,57)59-47-46-53(3,4)5)48-58-51(54)44-42-40-38-36-34-32-30-28-23-21-19-17-15-13-11-9-7-2/h8-11,14-17,20-23,25-26,30,32,50H,6-7,12-13,18-19,24,27-29,31,33-49H2,1-5H3/b10-8-,11-9-,16-14-,17-15-,22-20-,23-21-,26-25-,32-30-
CH$LINK: INCHIKEY FQDWYXVQJPZBTB-FEAMGXSHSA-N
CH$LINK: PUBCHEM CID:138154605

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 10.03659
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 944.637

PK$SPLASH: splash10-0fk9-0006000091-5d957ace51f86b0e7781
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  168.043 80 16
  205.195 60 12
  224.071 50 10
  259.238 116 24
  259.263 31 6
  283.26 37 7
  285.225 31 6
  302.277 37 7
  303.231 3336 708
  358.213 20 4
  359.278 266 56
  359.297 1162 246
  528.304 51 10
  566.36 80 16
  584.333 40 8
  584.368 224 47
  584.388 91 19
  652.41 20 4
  673.476 23 4
  799.536 33 7
  868.539 21 4
  870.567 1019 216
  870.6 4707 999
  870.653 234 49
  870.669 96 20
  870.723 40 8
  871.588 45 9
  885.545 111 23
  900.514 20 4
  944.606 204 43
  944.638 327 69
  944.676 133 28
  944.705 60 12
//