ACCESSION: MSBNK-RIKEN_IMS-LQB00730
RECORD_TITLE: PS 40:7; 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 brain; TwoDicalId=444; MgfFile=160720_brain_AA_18_Neg; MgfId=651

CH$NAME: PS 40:7
CH$COMPOUND_CLASS: PS
CH$FORMULA: C₄₆H₇₆NO₁₀P
CH$EXACT_MASS: 833.520682
CH$SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCC(N)C(O)=O)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C46H76NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(49)57-42(40-55-58(52,53)56-41-43(47)46(50)51)39-54-44(48)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-19,21-23,26,28,32,34,42-43H,3-4,6,8-10,12,14-16,20,24-25,27,29-31,33,35-41,47H2,1-2H3,(H,50,51)(H,52,53)/b7-5-,13-11-,19-17-,22-21-,23-18-,28-26-,34-32-
CH$LINK: INCHIKEY FZVOBDJBRIEKPS-HILQMKNTSA-N
CH$LINK: PUBCHEM CID:138157682

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 8.345592
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$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 832.5125

PK$SPLASH: splash10-001j-0171700970-cf363cfdb910cb68cb8a
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  78.957 111 26
  96.968 51 11
  152.994 765 179
  171.003 20 4
  185.921 21 4
  211.77 20 4
  229.195 40 9
  249.181 20 4
  253.101 21 4
  255.231 20 4
  280.373 62 14
  281.249 4251 999
  283.232 93 21
  283.246 183 43
  326.211 23 5
  327.214 92 21
  327.233 613 144
  417.24 2456 577
  435.249 1070 251
  445.273 23 5
  456.524 23 5
  463.221 519 122
  481.233 101 23
  743.131 55 12
  745.45 676 159
  745.459 770 181
  745.478 3126 735
  745.502 542 127
  745.54 85 19
  770.499 30 7
  772.615 80 18
  829.846 33 7
  832.46 401 94
  832.509 3780 889
  832.569 148 34
  833.5 30 7
//