MassBank Record: MSBNK-RIKEN_IMS-LQB00259
ACCESSION: MSBNK-RIKEN_IMS-LQB00259
RECORD_TITLE: PG 38:4; 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 lung; TwoDicalId=74; MgfFile=160901_Lung_AA_Neg_17; MgfId=746
CH$NAME: PG 38:4
CH$COMPOUND_CLASS: PG
CH$FORMULA: C44H79O10P
CH$EXACT_MASS: 798.541087
CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C44H79O10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-44(48)54-42(40-53-55(49,50)52-38-41(46)37-45)39-51-43(47)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22,24,41-42,45-46H,3-4,6,8-10,12,14-16,18,20-21,23,25-40H2,1-2H3,(H,49,50)/b7-5-,13-11-,19-17-,24-22-
CH$LINK: INCHIKEY
JDHPBMPBPWNFFB-ZKVKLVECSA-N
CH$LINK: PUBCHEM
CID:138183909
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 8.798367
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 797.5328
PK$SPLASH: splash10-0udj-0046000900-9d50f701a56c910823ae
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
78.959 326 12
120.969 100 3
138.983 122 4
152.994 827 30
163.073 50 1
171.006 317 11
177.093 63 2
191.112 73 2
194.998 80 2
195.01 152 5
205.121 50 1
205.177 60 2
205.198 470 17
209.019 100 3
217.193 80 2
227.03 389 14
231.212 110 4
253.214 60 2
255.238 91 3
259.243 2304 86
282.376 113 4
282.419 50 1
283.262 13268 496
283.366 49 1
285.206 63 2
285.226 183 6
301.214 72 2
302.274 101 3
302.293 134 5
302.888 43 1
303.23 26724 999
304.231 131 4
331.261 113 4
419.225 91 3
419.254 327 12
419.274 112 4
437.257 93 3
439.216 80 2
461.245 164 6
461.272 226 8
479.265 642 24
479.295 154 5
481.234 141 5
493.28 370 13
493.314 111 4
499.231 91 3
511.258 61 2
511.287 956 35
511.316 563 21
511.345 50 1
511.646 23 0
513.254 193 7
513.283 70 2
531.27 81 3
723.479 40 1
763.039 40 1
765.44 232 8
765.483 3479 130
765.514 6093 227
766.507 45 1
794.965 41 1
795.008 91 3
796.387 34 1
797.007 30 1
797.504 4869 182
797.53 21140 791
797.612 102 3
798.513 55 2
798.547 103 3
//