ACCESSION: MSBNK-RIKEN_IMS-LQB00157
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 kidney; TwoDicalId=138; MgfFile=160827_Kidney_EPA_Neg_08; MgfId=1036

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 8.93198
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 864.571

PK$SPLASH: splash10-0f6x-0036010910-652facbbc2aa76244605
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
  78.957 80 3
  152.995 70 2
  163.079 40 1
  168.039 276 10
  205.123 40 1
  205.193 142 5
  205.205 51 1
  220.035 40 1
  224.069 426 16
  242.081 70 2
  255.231 60 2
  257.231 40 1
  259.241 1438 55
  278.372 62 2
  279.198 114 4
  279.232 7734 300
  281.237 66 2
  283.259 204 7
  285.218 63 2
  301.212 122 4
  302.277 85 3
  303.231 20133 783
  303.32 31 1
  319.234 101 3
  327.224 89 3
  329.249 40 1
  415.226 70 2
  430.263 30 1
  464.309 35 1
  480.298 68 2
  481.332 20 0
  486.263 60 2
  486.296 334 12
  491.836 31 1
  502.726 31 1
  504.285 810 31
  504.31 2010 78
  506.299 20 0
  510.279 91 3
  510.303 71 2
  519.267 30 1
  528.287 91 3
  528.312 101 3
  528.332 50 1
  606.233 20 0
  719.466 40 1
  745.482 71 2
  782.499 183 7
  782.524 256 9
  782.551 92 3
  788.03 123 4
  789.557 40 1
  790.431 71 2
  790.53 25697 999
  791.544 75 2
  804.477 35 1
  805.478 145 5
  805.499 92 3
  805.522 101 3
  864.51 297 11
  864.559 2500 97
  864.606 423 16
//