ACCESSION: MSBNK-RIKEN_IMS-LQB00111
RECORD_TITLE: PC 38:4; 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 lung; TwoDicalId=123; MgfFile=160901_Lung_AA_Neg_17; MgfId=1111

CH$NAME: PC 38:4
CH$COMPOUND_CLASS: PC
CH$FORMULA: C₄₆H₈₄NO₈P
CH$EXACT_MASS: 809.593452
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C46H84NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h8,10,14,16,20-21,23-24,44H,6-7,9,11-13,15,17-19,22,25-43H2,1-5H3/b10-8-,16-14-,21-20-,24-23-
CH$LINK: INCHIKEY HUAVKOMRGUBYMK-LTFXTMEVSA-N
CH$LINK: PUBCHEM CID:138172457

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 9.922771
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 868.6013

PK$SPLASH: splash10-000x-0037000910-1089f44562674c0c1da3
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
  78.958 35 1
  168.044 168 8
  205.121 23 1
  206.061 25 1
  224.068 235 11
  233.226 100 4
  242.076 41 1
  253.221 25 1
  254.429 31 1
  255.232 5951 287
  259.25 23 1
  281.239 76 3
  281.252 316 15
  283.261 85 4
  287.262 157 7
  287.276 184 8
  303.225 65 3
  303.238 65 3
  305.242 35 1
  313.256 70 3
  330.22 55 2
  330.266 21 1
  331.261 16836 813
  332.262 25 1
  391.204 30 1
  391.229 40 1
  406.261 40 1
  462.274 55 2
  462.296 214 10
  467.256 20 0
  480.262 50 2
  480.304 1169 56
  482.291 15 0
  484.291 10 0
  485.979 10 0
  495.269 11 0
  496.282 11 0
  506.328 16 0
  538.324 75 3
  538.347 55 2
  556.308 30 1
  556.327 80 3
  556.349 55 2
  556.395 10 0
  661.269 17 0
  723.492 44 2
  749.507 25 1
  792.014 40 1
  792.04 45 2
  792.096 35 1
  794.427 20 0
  794.48 71 3
  794.565 20692 999
  794.642 133 6
  795.549 70 3
  808.54 26 1
  809.484 41 1
  809.526 196 9
  809.562 50 2
  868.546 188 9
  868.569 341 16
  868.593 846 40
  868.62 816 39
  868.669 55 2
//