ACCESSION: MSBNK-RIKEN_IMS-LQB00544
RECORD_TITLE: PC 38:7; 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 kidney; TwoDicalId=207; MgfFile=160827_Kidney_AA_Neg_20; MgfId=931

CH$NAME: PC 38:7
CH$COMPOUND_CLASS: PC
CH$FORMULA: C₄₆H₇₈NO₈P
CH$EXACT_MASS: 803.546502
CH$SMILES: CCCCC\C=C/C\C=C/CCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C46H78NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h8,10,14-17,20-22,24-25,27,31,33,44H,6-7,9,11-13,18-19,23,26,28-30,32,34-43H2,1-5H3/b10-8-,16-14-,17-15-,22-20-,24-21-,27-25-,33-31-
CH$LINK: INCHIKEY HRBNRYBXXRPMKP-OMCHRGCMSA-N
CH$LINK: PUBCHEM CID:24778981

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 8.591041
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 862.5572

PK$SPLASH: splash10-0f79-0045010910-29d657825817deadc60d
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  168.04 193 13
  203.174 111 7
  203.188 60 4
  223.167 60 4
  224.061 101 7
  224.071 183 13
  229.191 50 3
  241.013 50 3
  255.223 50 3
  257.223 1265 90
  277.217 41 2
  278.362 41 2
  279.204 188 13
  279.232 4775 341
  281.244 73 5
  282.247 73 5
  283.201 31 2
  283.256 74 5
  285.264 20 1
  286.778 21 1
  296.229 33 2
  300.282 56 3
  300.976 20 1
  301.215 8874 633
  302.355 25 1
  303.228 172 12
  415.221 50 3
  418.235 40 2
  435.32 20 1
  438.955 20 1
  441.523 20 1
  445.477 20 1
  452.246 20 1
  486.288 203 14
  504.306 1419 101
  508.273 111 7
  519.244 20 1
  526.281 142 10
  526.323 35 2
  579.317 33 2
  673.448 20 1
  717.452 58 4
  780.479 50 3
  780.528 90 6
  786.034 95 6
  788.435 102 7
  788.479 979 69
  788.521 14000 999
  788.586 128 9
  788.65 54 3
  789.531 65 4
  802.523 40 2
  803.469 145 10
  862.491 163 11
  862.512 287 20
  862.555 1094 78
  862.594 245 17
//