ACCESSION: MSBNK-RIKEN_IMS-LQB00515
RECORD_TITLE: PC 39:6; 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=169; MgfFile=160902_Heart_DHA_Neg_12; MgfId=954

CH$NAME: PC 39:6
CH$COMPOUND_CLASS: PC
CH$FORMULA: C₄₇H₈₂NO₈P
CH$EXACT_MASS: 819.577802
CH$SMILES: CCCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C47H82NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-28-30-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48(3,4)5)43-53-46(49)39-37-35-33-31-29-27-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,24-25,28,30,34,36,45H,6-7,9,11-13,15,17-19,21,23,26-27,29,31-33,35,37-44H2,1-5H3/b10-8-,16-14-,22-20-,25-24-,30-28-,36-34-
CH$LINK: INCHIKEY KSRURLYJRNYEOH-CRVSLQDRSA-N
CH$LINK: PUBCHEM CID:134744996

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 9.578217
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 878.5879

PK$SPLASH: splash10-0udi-0033100090-19a0acfde112b74ee8a6
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  168.04 80 8
  168.05 80 8
  177.165 40 4
  224.07 121 13
  229.195 151 16
  249.184 102 11
  255.217 31 3
  269.247 2644 295
  279.23 81 9
  283.241 1111 124
  297.221 41 4
  309.219 58 6
  326.218 41 4
  326.817 21 2
  327.23 4247 474
  405.235 30 3
  464.311 20 2
  476.313 172 19
  494.32 938 104
  494.348 153 17
  509.286 20 2
  534.306 70 7
  552.292 53 5
  733.479 20 2
  740.507 80 8
  759.486 40 4
  774.59 20 2
  796.499 20 2
  802.013 77 8
  802.797 22 2
  803.485 21 2
  804.549 8954 999
  804.675 23 2
  805.559 41 4
  819.501 101 11
  819.551 30 3
  878.592 703 78
//