ACCESSION: MSBNK-RIKEN_IMS-LQB00534
RECORD_TITLE: PC 38:5; 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 kidney; TwoDicalId=81; MgfFile=160827_Kidney_AA_Neg_16; MgfId=1232

CH$NAME: PC 38:5
CH$COMPOUND_CLASS: PC
CH$FORMULA: C₄₆H₈₂NO₈P
CH$EXACT_MASS: 807.577802
CH$SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C46H82NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h8,10,14,16,20-22,24-25,27,44H,6-7,9,11-13,15,17-19,23,26,28-43H2,1-5H3/b10-8-,16-14-,22-20-,24-21-,27-25-
CH$LINK: INCHIKEY SWOKEJBWARJLGN-LTLPGSJDSA-N
CH$LINK: PUBCHEM CID:138265660

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 9.39641
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 866.5858

PK$SPLASH: splash10-002f-0036000910-aefe58e46766458230a1
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  168.044 387 15
  205.197 63 2
  224.061 132 5
  224.072 295 11
  231.205 133 5
  231.218 91 3
  242.075 63 2
  245.163 51 2
  251.196 50 1
  254.433 103 4
  255.232 6105 241
  259.241 173 6
  281.247 1367 54
  283.263 63 2
  285.258 805 31
  285.299 41 1
  301.217 51 2
  303.203 132 5
  303.23 3131 123
  311.239 98 3
  327.232 50 1
  328.217 156 6
  329.246 14203 561
  391.225 50 1
  462.295 357 14
  474.277 31 1
  480.301 1408 55
  480.32 688 27
  488.304 70 2
  495.275 31 1
  506.316 387 15
  510.289 40 1
  528.311 50 1
  536.305 91 3
  536.329 132 5
  537.244 20 0
  554.308 100 3
  554.332 101 3
  580.956 20 0
  716.523 30 1
  721.472 80 3
  738.515 30 1
  790.036 100 3
  790.101 33 1
  791.549 33 1
  792.458 65 2
  792.549 25287 999
  793.517 92 3
  793.561 60 2
  807.471 50 1
  807.503 71 2
  807.53 176 6
  866.495 64 2
  866.545 484 19
  866.586 1876 74
  866.622 371 14
//