ACCESSION: MSBNK-RIKEN_IMS-LQB00524
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=40; MgfFile=160907_Small_Intestine_AA_Neg_16_never; MgfId=1424

CH$NAME: PC 38:4
CH$COMPOUND_CLASS: PC
CH$FORMULA: C₄₆H₈₄NO₈P
CH$EXACT_MASS: 809.593452
CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/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/h8,10,14,16,20,22,25,27,44H,6-7,9,11-13,15,17-19,21,23-24,26,28-43H2,1-5H3/b10-8-,16-14-,22-20-,27-25-
CH$LINK: INCHIKEY HAKKEJDMTIQLJH-WKUHSSGJSA-N
CH$LINK: PUBCHEM CID:138166196

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 10.16551
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 868.6048

PK$SPLASH: splash10-0f6x-0048010910-4988cba3c3335692ec86
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  78.959 101 1
  152.995 60 1
  163.077 70 1
  168.042 744 13
  177.091 71 1
  205.194 449 8
  217.194 60 1
  224.068 927 17
  231.209 80 1
  242.078 143 2
  259.241 3199 58
  282.379 158 2
  282.404 33 0
  283.263 20737 380
  285.218 269 4
  301.214 71 1
  302.299 88 1
  303.054 66 1
  303.231 53297 978
  304.116 39 0
  304.241 55 1
  419.244 124 2
  437.261 50 0
  480.349 20 0
  483.606 20 0
  484.847 30 0
  490.324 785 14
  490.368 50 0
  506.71 21 0
  507.822 21 0
  508.335 5970 109
  508.367 337 6
  509.305 21 0
  510.291 490 8
  515.236 20 0
  523.294 65 1
  528.294 214 3
  528.309 276 5
  603.552 161 2
  723.501 60 1
  749.512 121 2
  792.028 81 1
  792.065 193 3
  794.486 50 0
  794.563 54444 999
  795.118 37 0
  795.562 125 2
  795.593 88 1
  809.526 725 13
  809.563 128 2
  868.601 5720 105
//