ACCESSION: MSBNK-RIKEN_IMS-LQB00128
RECORD_TITLE: PC 37:4; 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=498; MgfFile=160907_Small_Intestine_AA_Neg_16; MgfId=1246

CH$NAME: PC 37:4
CH$COMPOUND_CLASS: PC
CH$FORMULA: C₄₅H₈₂NO₈P
CH$EXACT_MASS: 795.577802
CH$SMILES: CCCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C45H82NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46(3,4)5)41-51-44(47)37-35-33-31-29-27-25-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,24,26,43H,6-7,9,11-13,15,17-19,21,23,25,27-42H2,1-5H3/b10-8-,16-14-,22-20-,26-24-
CH$LINK: INCHIKEY HTEFXTFZCGTMAC-PHEBCRHUSA-N
CH$LINK: PUBCHEM CID:138172174

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 9.706861
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 854.5894

PK$SPLASH: splash10-0f89-0025000900-d9351ab1aafd76940d1a
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  168.039 61 9
  205.193 50 8
  224.066 90 14
  255.23 20 3
  259.229 81 13
  259.245 215 34
  269.246 1694 272
  289.203 42 6
  301.219 51 8
  302.283 21 3
  303.113 21 3
  303.232 4105 660
  305.248 31 4
  408.381 20 3
  462.028 20 3
  476.312 101 16
  494.317 409 65
  504.935 21 3
  510.282 50 8
  528.304 50 8
  722.969 21 3
  772.517 83 13
  777.683 23 3
  778.092 70 11
  780.367 21 3
  780.493 104 16
  780.548 6216 999
  780.815 23 3
  794.545 33 5
  795.49 47 7
  854.583 510 82
  854.637 60 9
//