MassBank Record: MSBNK-RIKEN_IMS-LQB00334
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
//