ACCESSION: MSBNK-RIKEN_IMS-LQB00334
RECORD_TITLE: PS 38:1; 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=638; MgfFile=160720_brain_AA_19_Neg; MgfId=1219

CH$NAME: PS 38:1
CH$COMPOUND_CLASS: PS
CH$FORMULA: C₄₄H₈₄NO₁₀P
CH$EXACT_MASS: 817.583282
CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(N)C(O)=O)OC(=O)CCCCCCCCC\C=C/CCCCCCCC
CH$IUPAC: InChI=1S/C44H84NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h17,19,40-41H,3-16,18,20-39,45H2,1-2H3,(H,48,49)(H,50,51)/b19-17-
CH$LINK: INCHIKEY KVMIIDXBXADXIM-ZPHPHTNESA-N
CH$LINK: PUBCHEM CID:138198087

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 9.942993
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 816.5691

PK$SPLASH: splash10-016r-0033500960-caa15d64e0de309768a1
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  89.024 184 146
  111.007 30 23
  113.018 20 15
  152.994 193 154
  179.053 20 15
  258.648 20 15
  281.245 203 162
  283.262 1142 911
  303.231 131 104
  308.302 50 39
  309.28 490 391
  311.293 581 463
  311.312 61 48
  339.321 73 58
  417.228 63 50
  419.251 519 414
  419.265 245 195
  437.249 91 72
  437.269 275 219
  445.275 131 104
  447.272 193 154
  447.308 101 80
  463.276 33 26
  465.299 111 88
  475.321 50 39
  564.536 100 79
  576.542 33 26
  638.58 20 15
  726.549 60 47
  726.594 101 80
  729.502 236 188
  729.529 1101 878
  729.546 773 616
  729.57 419 334
  729.598 92 73
  742.582 123 98
  748.535 201 160
  756.609 65 51
  758.594 45 35
  816.498 40 31
  816.545 523 417
  816.572 1253 999
  816.601 462 368
  816.656 92 73
//