ACCESSION: MSBNK-RIKEN_IMS-LQB00500
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 heart; TwoDicalId=58; MgfFile=160902_Heart_AA_Neg_17_never; MgfId=965

CH$NAME: PC 38:5
CH$COMPOUND_CLASS: PC
CH$FORMULA: C₄₆H₈₂NO₈P
CH$EXACT_MASS: 807.577802
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C46H82NO8P/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/h8,10,14,16,20-21,23-24,27,29,44H,6-7,9,11-13,15,17-19,22,25-26,28,30-43H2,1-5H3/b10-8-,16-14-,21-20-,24-23-,29-27-
CH$LINK: INCHIKEY ARDJUHDXABDVFH-BPFCGSCHSA-N
CH$LINK: PUBCHEM CID:24778738

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 9.639522
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 866.5873

PK$SPLASH: splash10-002f-0045100910-24c5f6d874119b7764b8
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  133.103 40 1
  151.146 40 1
  168.042 388 15
  179.182 80 3
  193.193 40 1
  224.068 369 14
  231.211 488 18
  242.079 46 1
  245.187 37 1
  251.203 107 4
  254.433 62 2
  255.231 6955 269
  281.248 31 1
  283.258 124 4
  284.382 44 1
  285.257 3671 142
  303.234 60 2
  311.234 134 5
  328.225 93 3
  329.128 45 1
  329.165 43 1
  329.246 16699 647
  330.245 84 3
  391.225 69 2
  462.301 336 13
  480.291 541 20
  480.305 2494 96
  482.303 20 0
  513.781 20 0
  536.312 203 7
  550.391 20 0
  554.334 131 5
  721.472 60 2
  790.012 38 1
  790.062 83 3
  792.55 25793 999
  793.563 40 1
  807.497 167 6
  807.527 193 7
  866.539 144 5
  866.581 2249 87
  866.607 721 27
//