ACCESSION: MSBNK-RIKEN_IMS-LQB00545
RECORD_TITLE: PC 40:7; 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 muscle; TwoDicalId=187; MgfFile=160824_Muscle_normal_Neg_03; MgfId=628

CH$NAME: PC 40:7
CH$COMPOUND_CLASS: PC
CH$FORMULA: C₄₈H₈₂NO₈P
CH$EXACT_MASS: 831.577802
CH$SMILES: CCCCC\C=C/C\C=C/CCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C48H82NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49(3,4)5)44-54-47(50)40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h8,10,14-17,20-22,24-26,29,31,46H,6-7,9,11-13,18-19,23,27-28,30,32-45H2,1-5H3/b10-8-,16-14-,17-15-,22-20-,25-24-,26-21-,31-29-
CH$LINK: INCHIKEY OUAMUEKHWHGDGC-JWZASGLLSA-N
CH$LINK: PUBCHEM CID:138231066

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 9.007365
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 890.5885

PK$SPLASH: splash10-016r-0024000090-b9aa4a7f07e76ffb606e
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  168.038 70 6
  224.067 150 14
  231.205 74 7
  279.231 1952 186
  279.241 548 52
  285.262 318 30
  307.271 40 3
  311.253 42 4
  327.237 60 5
  328.218 67 6
  329.246 5417 517
  331.261 42 4
  355.261 20 1
  408.985 20 1
  415.218 30 2
  479.232 20 1
  486.299 101 9
  504.276 61 5
  504.305 407 38
  504.323 204 19
  504.338 81 7
  536.323 80 7
  554.308 50 4
  554.344 20 1
  617.463 20 1
  619.418 60 5
  619.45 75 7
  645.437 23 2
  701.402 30 2
  745.462 52 4
  771.492 23 2
  813.984 53 5
  815.557 20 1
  816.551 10458 999
  816.611 369 35
  816.716 20 1
  817.574 27 2
  831.503 125 11
  890.477 43 4
  890.552 286 27
  890.587 713 68
  890.614 174 16
  890.647 50 4
//