MassBank Record: MSBNK-RIKEN_IMS-LQB00329
ACCESSION: MSBNK-RIKEN_IMS-LQB00329
RECORD_TITLE: PS 36:4; 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 kidney; TwoDicalId=238; MgfFile=160827_Kidney_normal_Neg_02_never; MgfId=822
CH$NAME: PS 36:4
CH$COMPOUND_CLASS: PS
CH$FORMULA: C42H74NO10P
CH$EXACT_MASS: 783.505032
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(N)C(O)=O)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C42H74NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-41(45)53-38(36-51-54(48,49)52-37-39(43)42(46)47)35-50-40(44)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20,22,38-39H,3-4,6,8-10,12,14-16,19,21,23-37,43H2,1-2H3,(H,46,47)(H,48,49)/b7-5-,13-11-,18-17-,22-20-
CH$LINK: INCHIKEY
FNOBGXQUVKEMEE-JAXHXWBXSA-N
CH$LINK: PUBCHEM
CID:138153806
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 8.33168
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 782.494
PK$SPLASH: splash10-053r-0186304900-e96d69af0d8ebb60bfd1
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
78.959 244 36
113.096 50 7
136.964 131 19
152.995 1084 161
171.008 73 10
175.148 124 18
196.036 53 7
203.18 53 7
219.141 255 38
254.429 43 6
255.232 6702 999
257.224 195 29
257.236 111 16
259.241 132 19
283.236 71 10
283.263 2417 360
284.265 276 41
301.215 379 56
303.224 1289 192
303.238 1141 170
319.225 805 120
345.225 100 14
345.246 162 24
391.197 226 33
391.224 2954 440
409.233 1541 229
419.251 469 69
420.263 296 44
436.284 100 14
437.27 80 11
438.272 130 19
439.2 61 9
439.226 603 89
457.244 115 17
462.289 70 10
480.3 132 19
480.325 60 8
495.275 30 4
496.269 20 2
498.244 20 2
526.928 21 3
669.097 21 3
694.42 40 5
695.403 144 21
695.46 5165 770
723.495 23 3
724.438 30 4
724.5 510 76
764.514 111 16
764.561 61 9
780.044 46 6
782.328 23 3
782.482 4312 643
782.513 5281 787
783.506 40 5
//