ACCESSION: MSBNK-RIKEN_IMS-LQB00333
RECORD_TITLE: PS 36:1; 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=54; MgfFile=160720_brain_AA_18_Neg; MgfId=965

CH$NAME: PS 36:1
CH$COMPOUND_CLASS: PS
CH$FORMULA: C₄₂H₈₀NO₁₀P
CH$EXACT_MASS: 789.551982
CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(N)C(O)=O)OC(=O)CCCCCCC\C=C/CCCCCCCC
CH$IUPAC: InChI=1S/C42H80NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,38-39H,3-17,19,21-37,43H2,1-2H3,(H,46,47)(H,48,49)/b20-18-
CH$LINK: INCHIKEY AJFWREUFUPEYII-ZZEZOPTASA-N
CH$LINK: PUBCHEM CID:9962404

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 9.185796
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 788.5428

PK$SPLASH: splash10-0f8i-0180500900-62b89f19c6cc91aac07f
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
  78.958 2398 48
  96.969 468 9
  134.984 264 5
  136.964 40 0
  150.979 52 1
  152.522 85 1
  152.995 9218 185
  165.989 51 1
  168.041 580 11
  169.046 50 1
  170.997 111 2
  171.008 204 4
  231.214 60 1
  255.23 131 2
  280.37 174 3
  281.248 20402 409
  282.249 113 2
  282.379 175 3
  283.264 49813 999
  284.267 274 5
  285.253 192 3
  303.231 142 2
  305.249 101 2
  309.279 172 3
  310.29 71 1
  329.251 806 16
  417.24 5319 106
  417.941 156 3
  418.247 73 1
  419.204 74 1
  419.255 29183 585
  420.263 200 4
  435.224 143 2
  435.245 723 14
  435.261 479 9
  437.266 12156 244
  438.267 101 2
  445.272 60 1
  476.268 60 1
  476.292 60 1
  496.1 20 0
  504.245 23 0
  504.292 30 0
  522.271 20 0
  524.297 60 1
  563.724 114 2
  699.243 60 1
  699.309 142 2
  699.347 81 1
  701.435 117 2
  701.513 44441 892
  702.155 48 0
  702.512 158 3
  712.31 50 1
  713.542 215 4
  713.568 215 4
  714.542 2302 46
  714.565 4712 94
  729.527 85 1
  730.524 90 1
  730.56 70 1
  786.047 182 3
  788.541 26623 534
  789.547 167 3
//