MassBank Record: MSBNK-RIKEN_IMS-LQB00717
ACCESSION: MSBNK-RIKEN_IMS-LQB00717
RECORD_TITLE: PS 37:4; 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 spleen; TwoDicalId=1419; MgfFile=160729_spleen_AA_18_Neg; MgfId=672
CH$NAME: PS 37:4
CH$COMPOUND_CLASS: PS
CH$FORMULA: C43H76NO10P
CH$EXACT_MASS: 797.520682
CH$SMILES: CCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(N)C(O)=O)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C43H76NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-42(46)54-39(37-52-55(49,50)53-38-40(44)43(47)48)36-51-41(45)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21,23,39-40H,3-4,6,8-10,12,14-16,18,20,22,24-38,44H2,1-2H3,(H,47,48)(H,49,50)/b7-5-,13-11-,19-17-,23-21-
CH$LINK: INCHIKEY
NYRLAGYOGZBIFV-UMWXEKTDSA-N
CH$LINK: PUBCHEM
CID:138224168
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 8.534056
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 796.5157
PK$SPLASH: splash10-0aos-0051400900-f03183fbf9d2cd682212
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
152.988 25 30
152.997 146 176
181.092 10 12
255.228 10 12
259.243 30 36
268.411 15 18
269.245 826 999
269.258 249 301
281.253 21 25
282.257 10 12
283.267 53 64
301.221 20 24
303.228 391 473
329.249 35 42
403.258 20 24
405.237 417 504
405.25 138 167
423.234 60 72
423.252 147 177
423.273 30 36
439.22 60 72
439.239 40 48
480.305 15 18
695.471 10 12
709.458 127 153
709.48 646 782
709.505 148 179
709.525 35 42
722.494 25 30
722.545 80 96
764.488 25 30
778.546 10 12
796.424 16 19
796.47 56 67
796.478 87 105
796.501 352 426
796.528 183 221
796.539 152 184
796.55 66 79
796.589 31 37
796.614 16 19
//