ACCESSION: MSBNK-RIKEN_IMS-LQB00542
RECORD_TITLE: PC 38:6; 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=57; MgfFile=160902_Heart_AA_Neg_20; MgfId=732

CH$NAME: PC 38:6
CH$COMPOUND_CLASS: PC
CH$FORMULA: C₄₆H₈₀NO₈P
CH$EXACT_MASS: 805.562152
CH$SMILES: CCCCC\C=C/C\C=C/CCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C46H80NO8P/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/h8,10,14-17,20-22,24-25,27,44H,6-7,9,11-13,18-19,23,26,28-43H2,1-5H3/b10-8-,16-14-,17-15-,22-20-,24-21-,27-25-
CH$LINK: INCHIKEY RUHBZJXWUDKAMZ-ODAJXHQSSA-N
CH$LINK: PUBCHEM CID:138256331

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 8.922783
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 864.572

PK$SPLASH: splash10-0f6x-0037000900-85388fb402663894ea3d
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  78.958 50 2
  168.043 291 11
  191.105 30 1
  205.195 161 6
  206.059 30 1
  217.196 30 1
  224.067 361 14
  231.21 20 0
  242.076 40 1
  242.089 30 1
  253.216 30 1
  259.242 1254 50
  261.215 20 0
  278.359 51 2
  279.232 8878 357
  281.242 27 1
  283.241 27 1
  283.271 30 1
  285.222 100 4
  302.287 86 3
  302.334 25 1
  303.166 24 0
  303.232 20880 840
  303.274 37 1
  304.226 42 1
  327.236 31 1
  329.247 55 2
  415.227 65 2
  430.269 24 0
  454.268 26 1
  475.678 21 0
  478.295 25 1
  480.306 20 0
  486.295 426 17
  502.716 15 0
  504.306 2158 86
  504.459 15 0
  504.897 15 0
  510.278 30 1
  510.295 126 5
  519.282 25 1
  528.302 203 8
  528.328 35 1
  719.457 50 2
  745.482 65 2
  782.537 55 2
  788.025 60 2
  788.071 45 1
  790.092 22 0
  790.293 16 0
  790.536 24833 999
  790.619 58 2
  790.934 16 0
  791.531 85 3
  805.468 60 2
  805.499 249 10
  805.56 16 0
  864.573 2355 94
//