ACCESSION: MSBNK-RIKEN_IMS-LQB00147
RECORD_TITLE: PC 38:4; 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=451; MgfFile=160907_Small_Intestine_normal_Neg_01_2; MgfId=1200

CH$NAME: PC 38:4
CH$COMPOUND_CLASS: PC
CH$FORMULA: C₄₆H₈₄NO₈P
CH$EXACT_MASS: 809.593452
CH$SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C46H84NO8P/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/h8,10,14,16,20-22,24,44H,6-7,9,11-13,15,17-19,23,25-43H2,1-5H3/b10-8-,16-14-,22-20-,24-21-
CH$LINK: INCHIKEY JNKAOGSDBBXHEP-SAUDALOUSA-N
CH$LINK: PUBCHEM CID:138187111

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 9.698568
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 868.6054

PK$SPLASH: splash10-0006-0035000910-963ff276550f92f672ee
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  168.045 60 10
  224.068 60 10
  255.231 45 8
  261.258 25 4
  279.232 1178 210
  281.247 1148 205
  283.266 40 7
  284.263 35 6
  301.219 40 7
  302.216 66 11
  303.228 45 8
  304.306 23 4
  305.247 2700 483
  307.264 448 80
  329.248 55 9
  330.254 40 7
  331.258 20 3
  435.253 15 2
  436.284 45 8
  480.313 15 2
  486.304 16 2
  488.313 50 8
  504.314 20 3
  506.328 131 23
  512.312 40 7
  514.33 30 5
  530.327 35 6
  532.343 90 16
  723.473 20 3
  730.537 10 1
  748.514 10 1
  749.504 15 2
  792.027 10 1
  792.567 10 1
  793.561 65 11
  794.567 5588 999
  795.58 25 4
  808.507 15 2
  808.594 15 2
  809.533 55 9
  868.605 662 118
//