ACCESSION: MSBNK-RIKEN_IMS-LQB00495
RECORD_TITLE: PC 36:4; 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=10; MgfFile=160907_Small_Intestine_AA_Neg_16; MgfId=1103

CH$NAME: PC 36:4
CH$COMPOUND_CLASS: PC
CH$FORMULA: C₄₄H₈₀NO₈P
CH$EXACT_MASS: 781.562152
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C44H80NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h8,10,14,16,20-21,23,25,42H,6-7,9,11-13,15,17-19,22,24,26-41H2,1-5H3/b10-8-,16-14-,21-20-,25-23-
CH$LINK: INCHIKEY JAVWFBAAZSHHAD-KKILVFCFSA-N
CH$LINK: PUBCHEM CID:138183174

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 9.304044
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 840.5738

PK$SPLASH: splash10-0uxr-0049100600-e75bff61130cad7aeaeb
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
  78.959 195 1
  152.996 61 0
  163.076 61 0
  168.042 1387 13
  177.092 176 1
  191.108 95 0
  205.122 50 0
  205.195 1132 11
  217.195 72 0
  224.067 2081 20
  224.09 51 0
  231.209 184 1
  242.08 122 1
  254.43 160 1
  254.453 90 0
  255.233 35246 350
  258.433 57 0
  259.242 5757 57
  267.21 51 0
  283.206 40 0
  285.22 334 3
  301.217 51 0
  302.282 271 2
  303.15 132 1
  303.232 100623 999
  303.683 45 0
  304.236 123 1
  306.237 40 0
  391.221 285 2
  406.271 90 0
  409.236 121 1
  421.895 40 0
  439.229 76 0
  454.271 108 1
  460.072 41 0
  462.292 2179 21
  478.772 71 0
  480.307 9833 97
  480.374 26 0
  487.875 30 0
  495.266 90 0
  510.294 602 5
  510.333 40 0
  528.276 61 0
  528.306 796 7
  695.433 61 0
  695.466 254 2
  721.462 91 0
  721.48 111 1
  764.056 61 0
  764.086 122 1
  764.105 109 1
  764.124 173 1
  764.146 122 1
  765.601 50 0
  766.532 66483 660
  766.693 43 0
  767.523 231 2
  767.554 141 1
  767.697 46 0
  781.485 734 7
  781.506 378 3
  781.534 132 1
  837.927 51 0
  840.568 8523 84
//