MassBank Record: MSBNK-RIKEN_IMS-LQB00686
ACCESSION: MSBNK-RIKEN_IMS-LQB00686
RECORD_TITLE: PI 38:6; 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 kidney; TwoDicalId=14; MgfFile=160827_Kidney_DHA_Neg_14; MgfId=826
CH$NAME: PI 38:6
CH$COMPOUND_CLASS: PI
CH$FORMULA: C47H79O13P
CH$EXACT_MASS: 882.525832
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C47H79O13P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,24,26,30,32,39,42-47,50-54H,3-4,6,8-10,12,14-16,19,22-23,25,27-29,31,33-38H2,1-2H3,(H,55,56)/b7-5-,13-11-,18-17-,21-20-,26-24-,32-30-
CH$LINK: INCHIKEY
FPHAZHKZJQOPBU-LGFBOSHVSA-N
CH$LINK: PUBCHEM
CID:138154339
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 8.246706
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 881.514
PK$SPLASH: splash10-001i-0031010090-b0af275c67f35614a6ce
PK$NUM_PEAK: 95
PK$PEAK: m/z int. rel.int.
78.958 1041 7
95.084 60 0
96.97 295 2
121.099 63 0
134.988 61 0
152.995 2178 15
163.146 63 0
175.148 121 0
177.091 60 0
177.166 161 1
189.162 80 0
191.173 112 0
191.184 112 0
203.182 90 0
223.0 2963 21
229.193 796 5
240.257 154 1
241.011 14205 102
249.187 166 1
254.442 191 1
255.231 18675 134
256.235 106 0
257.238 58 0
259.021 1418 10
279.235 50 0
281.236 57 0
282.342 63 0
283.243 6406 46
297.034 2713 19
309.209 60 0
309.237 70 0
315.048 989 7
326.212 121 0
327.231 12916 93
328.232 58 0
333.066 40 0
390.002 43 0
391.176 52 0
391.223 11541 83
392.223 163 1
393.218 28 0
409.232 1040 7
410.245 40 0
437.248 62 0
463.221 1428 10
479.251 53 0
480.304 43 0
481.235 60 0
491.984 50 0
497.244 120 0
551.266 51 0
551.549 80 0
553.2 50 0
553.275 12454 89
570.276 42 0
571.284 4182 30
625.238 351 2
625.269 1623 11
625.295 436 3
625.305 237 1
625.331 61 0
643.257 132 0
643.284 184 1
643.305 121 0
719.407 53 0
719.455 339 2
719.486 185 1
721.412 43 0
721.466 91 0
721.51 50 0
761.482 40 0
807.516 152 1
807.546 70 0
821.554 43 0
831.492 30 0
849.475 80 0
863.528 70 0
878.669 141 1
878.687 153 1
878.716 388 2
878.76 257 1
878.835 60 0
880.063 63 0
880.46 103 0
880.551 55 0
881.278 66 0
881.376 107 0
881.513 138546 999
882.084 83 0
882.182 87 0
882.494 203 1
882.515 277 1
882.539 123 0
882.567 81 0
883.924 89 0
//