MassBank Record: MSBNK-RIKEN_IMS-LQB00726
ACCESSION: MSBNK-RIKEN_IMS-LQB00726
RECORD_TITLE: PS 40:6; 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=19; MgfFile=160720_brain_DHA_12_Neg; MgfId=742
CH$NAME: PS 40:6
CH$COMPOUND_CLASS: PS
CH$FORMULA: C46H78NO10P
CH$EXACT_MASS: 835.536332
CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(N)C(O)=O)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C46H78NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(49)57-42(40-55-58(52,53)56-41-43(47)46(50)51)39-54-44(48)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,32,34,42-43H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-31,33,35-41,47H2,1-2H3,(H,50,51)(H,52,53)/b7-5-,13-11-,19-17-,22-21-,28-26-,34-32-
CH$LINK: INCHIKEY
LYYHRRPTEXPVOR-HSBBONCLSA-N
CH$LINK: PUBCHEM
CID:91746251
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 8.68651
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 834.5288
PK$SPLASH: splash10-00ls-0171900530-ecb9a80705334085a7f0
PK$NUM_PEAK: 68
PK$PEAK: m/z int. rel.int.
78.72 62 0
78.958 3159 42
96.969 786 10
134.981 193 2
149.132 84 1
152.527 107 1
152.995 14542 194
165.989 43 0
171.006 427 5
177.161 162 2
189.167 43 0
191.179 70 0
229.194 592 7
249.176 111 1
249.196 60 0
255.21 60 0
281.236 85 1
282.349 86 1
282.382 336 4
283.263 74791 999
284.243 114 1
284.271 124 1
309.222 50 0
327.232 12592 168
417.937 162 2
417.973 143 1
419.114 48 0
419.255 55848 746
420.245 67 0
435.901 87 1
437.265 24332 325
437.337 64 0
453.035 51 0
461.785 62 0
463.224 7353 98
478.136 43 0
481.235 1621 21
481.273 50 0
494.17 30 0
506.304 30 0
518.098 33 0
524.278 90 1
524.296 51 0
524.309 111 1
531.023 30 0
550.269 53 0
566.877 56 0
571.151 50 0
651.41 60 0
745.09 83 1
745.152 184 2
746.495 43 0
747.309 40 0
747.494 57344 766
747.569 95 1
748.478 160 2
748.532 124 1
773.509 40 0
831.826 43 0
831.892 142 1
831.932 50 0
834.43 71 0
834.529 34959 467
834.586 421 5
835.508 245 3
835.536 102 1
835.552 184 2
839.526 83 1
//