ACCESSION: MSBNK-RIKEN_IMS-LQB00518
RECORD_TITLE: PC 36:2; 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=38; MgfFile=160907_Small_Intestine_EPA_Neg_08; MgfId=1404

CH$NAME: PC 36:2
CH$COMPOUND_CLASS: PC
CH$FORMULA: C₄₄H₈₄NO₈P
CH$EXACT_MASS: 785.593452
CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC
CH$IUPAC: InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,42H,6-14,16,18-20,22,24-41H2,1-5H3/b17-15-,23-21-
CH$LINK: INCHIKEY FORFDCPQKJHEBF-IUFKAHDJSA-N
CH$LINK: PUBCHEM CID:14389460

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 10.2237
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 844.6051

PK$SPLASH: splash10-00b9-0090000500-e9ac3bdbf96ef3b7edd7
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  78.961 164 2
  152.998 70 0
  168.044 898 11
  224.069 1051 13
  242.079 141 1
  255.233 286 3
  261.22 90 1
  278.398 50 0
  278.829 38 0
  278.949 42 0
  279.129 81 1
  279.164 41 0
  279.232 78980 999
  279.294 52 0
  281.247 388 4
  283.264 29074 368
  284.266 60 0
  307.26 367 4
  415.233 40 0
  419.254 214 2
  430.274 63 0
  434.315 70 0
  480.295 40 0
  486.298 592 7
  490.328 1336 16
  490.359 122 1
  504.308 753 9
  505.285 23 0
  506.741 41 0
  508.02 29 0
  508.303 118 1
  508.338 5368 67
  508.392 56 0
  523.298 40 0
  532.341 40 0
  555.713 429 5
  563.731 125 1
  563.768 140 1
  699.5 174 2
  725.501 63 0
  768.111 132 1
  768.134 275 3
  768.176 100 1
  770.356 37 0
  770.566 61621 780
  771.388 35 0
  771.572 175 2
  785.532 632 8
  785.559 153 1
  844.54 136 1
  844.602 6106 77
//