ACCESSION: MSBNK-RIKEN_IMS-LQB00083
RECORD_TITLE: PC 30:0; 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 lung; TwoDicalId=31; MgfFile=160901_Lung_normal_Neg_03; MgfId=709

CH$NAME: PC 30:0
CH$COMPOUND_CLASS: PC
CH$FORMULA: C₃₈H₇₆NO₈P
CH$EXACT_MASS: 705.530852
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C
CH$IUPAC: InChI=1S/C38H76NO8P/c1-6-8-10-12-14-16-18-19-21-23-25-27-29-31-38(41)47-36(35-46-48(42,43)45-33-32-39(3,4)5)34-44-37(40)30-28-26-24-22-20-17-15-13-11-9-7-2/h36H,6-35H2,1-5H3
CH$LINK: INCHIKEY RFVFQQWKPSOBED-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:10169024

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 9.031368
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 764.5406

PK$SPLASH: splash10-054o-0090006000-1af7ec98c050fd34e474
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
  78.959 70 6
  152.994 20 1
  168.032 40 3
  168.045 172 14
  224.068 166 14
  226.489 51 4
  226.515 27 2
  227.2 9470 816
  227.24 39 3
  242.079 26 2
  254.428 33 2
  255.23 7437 641
  279.224 25 2
  282.249 30 2
  283.246 121 10
  283.266 157 13
  303.214 40 3
  303.234 45 3
  305.22 55 4
  305.239 291 25
  305.251 265 22
  363.193 25 2
  434.247 60 5
  434.263 96 8
  437.266 20 1
  452.24 35 3
  452.266 264 22
  452.282 157 13
  458.286 25 2
  462.285 141 12
  462.308 70 6
  479.295 16 1
  480.25 35 3
  480.299 448 38
  480.317 102 8
  507.414 31 2
  512.594 18 1
  616.433 10 0
  617.464 70 6
  619.412 20 1
  628.529 15 1
  643.478 26 2
  645.431 18 1
  676.497 10 0
  677.481 20 1
  688.312 50 4
  688.54 61 5
  689.515 35 3
  689.545 75 6
  690.493 11601 999
  690.595 24 2
  691.504 21 1
  705.418 35 3
  705.456 65 5
  705.491 36 3
  717.494 15 1
  764.492 536 46
  764.525 796 68
  764.586 30 2
//