ACCESSION: MSBNK-RIKEN_IMS-LQB00139
RECORD_TITLE: PC 38:5; 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=76; MgfFile=160907_Small_Intestine_EPA_Neg_06; MgfId=1236

CH$NAME: PC 38:5
CH$COMPOUND_CLASS: PC
CH$FORMULA: C₄₆H₈₂NO₈P
CH$EXACT_MASS: 807.577802
CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C46H82NO8P/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/h8,10,14,16,20,22,25,27,31,33,44H,6-7,9,11-13,15,17-19,21,23-24,26,28-30,32,34-43H2,1-5H3/b10-8-,16-14-,22-20-,27-25-,33-31-
CH$LINK: INCHIKEY ZMNDHWFRGYCJKG-AASFMASFSA-N
CH$LINK: PUBCHEM CID:24778861

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 9.636188
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 866.5902

PK$SPLASH: splash10-0f6x-0045000910-c1c382d7b1382f8ad4f5
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  151.149 40 1
  168.041 337 11
  177.164 63 2
  203.179 440 14
  223.175 112 3
  224.068 510 17
  242.08 60 2
  255.23 86 2
  256.424 62 2
  257.225 2797 94
  282.378 81 2
  283.263 9560 322
  300.272 83 2
  301.057 20 0
  301.215 19462 655
  301.254 87 2
  329.247 94 3
  419.257 110 3
  434.297 30 1
  452.25 30 1
  458.16 30 1
  490.327 428 14
  490.343 121 4
  506.742 40 1
  508.26 91 3
  508.283 153 5
  508.335 2689 90
  526.272 50 1
  526.291 111 3
  565.397 106 3
  601.348 57 1
  721.475 60 2
  747.466 40 1
  747.499 64 2
  790.038 121 4
  790.073 54 1
  791.337 40 1
  791.611 23 0
  792.549 29679 999
  792.624 88 2
  792.751 32 1
  792.912 25 0
  793.542 71 2
  807.482 101 3
  807.515 224 7
  807.533 72 2
  863.839 31 1
  866.59 3285 110
//