ACCESSION: MSBNK-RIKEN_IMS-LQB00721
RECORD_TITLE: PS 38:3; 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 lung; TwoDicalId=249; MgfFile=160901_Lung_normal_Neg_02; MgfId=699

CH$NAME: PS 38:3
CH$COMPOUND_CLASS: PS
CH$FORMULA: C₄₄H₈₀NO₁₀P
CH$EXACT_MASS: 813.551982
CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(N)C(O)=O)OC(=O)CCCCCCCCC\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C44H80NO10P/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/h5,7,11,13,17,19,40-41H,3-4,6,8-10,12,14-16,18,20-39,45H2,1-2H3,(H,48,49)(H,50,51)/b7-5-,13-11-,19-17-
CH$LINK: INCHIKEY WHUMBFDYURAXQS-JTBMWNAQSA-N
CH$LINK: PUBCHEM CID:138288011

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 8.944738
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 812.5401

PK$SPLASH: splash10-01si-0193700880-dd634c3c2237e4499bed
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  78.961 172 25
  96.971 41 6
  152.996 969 143
  181.117 21 3
  238.41 20 2
  261.26 30 4
  267.919 21 3
  282.378 52 7
  283.262 6742 999
  284.266 144 21
  285.268 83 12
  303.235 90 13
  304.223 51 7
  304.298 51 7
  305.244 2237 331
  307.261 50 7
  347.254 40 5
  419.249 3254 482
  420.25 164 24
  421.254 30 4
  437.265 1592 236
  438.26 50 7
  439.275 50 7
  441.234 612 90
  441.262 71 10
  459.249 153 22
  688.551 21 3
  723.2 50 7
  724.502 58 8
  725.357 39 5
  725.499 6526 967
  725.592 72 10
  780.53 33 4
  794.54 23 3
  809.979 40 5
  812.469 216 32
  812.498 1159 171
  812.535 5425 804
  813.522 20 2
//