ACCESSION: MSBNK-RIKEN_IMS-LQB00501
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=32; MgfFile=160902_Heart_EPA_Neg_09; MgfId=828

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 9.405846
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 866.5884

PK$SPLASH: splash10-002f-0037000910-db3c20467f825ca00e6f
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  78.956 61 1
  152.993 50 1
  168.043 571 15
  224.068 560 14
  231.212 296 7
  242.076 111 2
  251.199 114 2
  254.372 54 1
  254.44 51 1
  255.231 12122 318
  257.231 52 1
  259.169 51 1
  259.24 121 3
  281.246 929 24
  283.244 63 1
  285.257 1612 42
  302.274 69 1
  303.231 2656 69
  311.225 40 1
  311.241 113 2
  327.233 80 2
  328.203 50 1
  328.228 123 3
  329.248 29250 768
  329.319 42 1
  330.26 40 1
  391.223 102 2
  409.242 40 1
  433.23 40 1
  462.295 501 13
  462.313 81 2
  480.306 2457 64
  488.313 20 0
  495.273 20 0
  506.325 213 5
  536.315 308 8
  554.319 213 5
  554.357 50 1
  656.734 39 1
  721.471 50 1
  747.48 90 2
  747.544 33 0
  790.066 140 3
  791.581 50 1
  792.552 38042 999
  793.552 83 2
  800.483 28 0
  807.484 101 2
  807.516 358 9
  807.563 50 1
  808.512 29 0
  866.527 70 1
  866.589 3796 99
//