ACCESSION: MSBNK-RIKEN_IMS-LQB00105
RECORD_TITLE: PC 34:2; 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 small intestine; TwoDicalId=9; MgfFile=160907_Small_Intestine_DHA_Neg_14; MgfId=1162

CH$NAME: PC 34:2
CH$COMPOUND_CLASS: PC
CH$FORMULA: C₄₂H₈₀NO₈P
CH$EXACT_MASS: 757.562152
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC
CH$IUPAC: InChI=1S/C42H80NO8P/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/h14,16,20-21,40H,6-13,15,17-19,22-39H2,1-5H3/b16-14-,21-20-
CH$LINK: INCHIKEY JLPULHDHAOZNQI-AKMCNLDWSA-N
CH$LINK: PUBCHEM CID:6438359

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 9.353429
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 816.5748

PK$SPLASH: splash10-004l-0090000300-0d25f92f03e35acd3531
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
  78.959 327 2
  152.994 133 1
  168.041 1530 13
  206.058 120 1
  224.069 1936 16
  242.078 295 2
  253.218 61 0
  254.434 167 1
  255.154 113 0
  255.232 43042 367
  255.268 61 0
  255.341 41 0
  261.22 266 2
  278.348 231 1
  278.363 484 4
  279.004 56 0
  279.073 77 0
  279.148 77 0
  279.231 117278 999
  280.232 238 2
  281.253 132 1
  391.225 274 2
  406.272 121 1
  409.236 74 0
  415.221 115 0
  430.27 120 1
  461.4 41 0
  462.294 1589 13
  478.792 54 0
  479.7 21 0
  480.305 7155 61
  480.358 54 0
  480.411 30 0
  481.304 20 0
  486.296 1155 9
  486.325 40 0
  495.26 60 0
  495.388 20 0
  504.296 500 4
  504.314 623 5
  511.458 53 0
  518.401 20 0
  559.036 46 0
  559.206 62 0
  671.456 173 1
  697.471 91 0
  697.49 71 0
  740.171 173 1
  740.19 133 1
  740.242 74 0
  741.5 50 0
  741.861 38 0
  741.982 40 0
  742.278 38 0
  742.412 72 0
  742.533 63469 541
  742.821 56 0
  743.252 66 0
  743.533 220 1
  757.461 71 0
  757.487 510 4
  757.507 468 3
  757.532 113 0
  816.571 7992 68
//