ACCESSION: MSBNK-RIKEN_IMS-LQB00724
RECORD_TITLE: PS 40:4; 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 brain; TwoDicalId=294; MgfFile=160720_brain_AA_18_Neg; MgfId=968

CH$NAME: PS 40:4
CH$COMPOUND_CLASS: PS
CH$FORMULA: C₄₆H₈₂NO₁₀P
CH$EXACT_MASS: 839.567632
CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(N)C(O)=O)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C46H82NO10P/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/h5,7,11,13,17,19,21-22,42-43H,3-4,6,8-10,12,14-16,18,20,23-41,47H2,1-2H3,(H,50,51)(H,52,53)/b7-5-,13-11-,19-17-,22-21-
CH$LINK: INCHIKEY LJUFXCVFKSJRPV-PYQGTGCGSA-N
CH$LINK: PUBCHEM CID:138202734

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 9.189651
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 838.5547

PK$SPLASH: splash10-000i-0020200290-80370276aea11c66baf0
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  78.958 267 7
  96.967 80 2
  134.985 51 1
  152.978 94 2
  152.995 1518 41
  241.001 50 1
  255.232 50 1
  256.231 40 1
  275.209 32 0
  282.366 39 1
  283.263 10940 302
  283.303 56 1
  284.268 169 4
  285.265 88 2
  287.268 50 1
  299.039 60 1
  327.225 40 1
  329.249 71 1
  330.239 83 2
  331.262 2557 70
  331.293 52 1
  419.216 62 1
  419.254 5306 146
  420.257 116 3
  437.232 113 3
  437.265 2807 77
  467.252 1274 35
  467.284 92 2
  485.246 70 1
  485.269 254 7
  489.301 20 0
  524.288 23 0
  553.262 141 3
  554.24 40 1
  554.263 173 4
  554.293 40 1
  557.086 20 0
  581.31 176 4
  582.28 147 4
  582.31 142 3
  582.338 30 0
  610.304 20 0
  676.504 50 1
  749.143 40 1
  750.509 30 0
  751.526 11892 328
  751.617 69 1
  752.528 75 2
  835.915 131 3
  837.526 131 3
  837.58 60 1
  838.347 52 1
  838.433 57 1
  838.544 36213 999
  838.638 213 5
  839.538 134 3
  840.003 38 1
//