MassBank Record: MSBNK-RIKEN_IMS-LQB00598
ACCESSION: MSBNK-RIKEN_IMS-LQB00598
RECORD_TITLE: PE 38:5; 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=17; MgfFile=160827_Kidney_normal_Neg_02_never; MgfId=1185
CH$NAME: PE 38:5
CH$COMPOUND_CLASS: PE
CH$FORMULA: C43H76NO8P
CH$EXACT_MASS: 765.530852
CH$SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C43H76NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-19,21-22,24,41H,3-4,6,8-10,12,14-16,20,23,25-40,44H2,1-2H3,(H,47,48)/b7-5-,13-11-,19-17-,21-18-,24-22-
CH$LINK: INCHIKEY
ZYMZKMQPPJPQHY-HAGCXRLMSA-N
CH$LINK: PUBCHEM
CID:138318539
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 9.531202
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 764.5185
PK$SPLASH: splash10-0udi-0059100200-fa8d4184165001e104a1
PK$NUM_PEAK: 75
PK$PEAK: m/z int. rel.int.
78.958 580 4
83.048 91 0
96.97 112 0
122.004 102 0
140.011 2080 16
152.994 101 0
163.074 80 0
169.125 63 0
177.091 183 1
177.158 100 0
178.028 121 0
179.18 70 0
191.107 194 1
191.179 68 0
196.037 3099 24
205.124 82 0
205.194 2111 16
214.045 204 1
214.055 122 0
217.118 60 0
217.186 120 0
217.203 60 0
225.18 100 0
231.211 358 2
255.232 1123 8
257.225 90 0
259.171 84 0
259.241 8141 63
267.21 61 0
279.225 50 0
280.347 63 0
280.367 265 2
281.059 50 0
281.139 81 0
281.183 86 0
281.247 61405 480
283.206 50 0
285.221 673 5
285.253 214 1
301.203 70 0
301.223 163 1
302.283 368 2
303.079 62 0
303.167 81 0
303.231 127751 999
304.233 96 0
329.233 845 6
329.245 1753 13
404.254 142 1
417.235 113 0
426.241 91 0
434.259 70 0
452.261 157 1
452.293 123 0
460.258 549 4
460.277 1731 13
476.82 45 0
478.291 12513 97
478.343 67 0
482.24 176 1
482.261 654 5
482.278 214 1
482.291 102 0
500.239 30 0
500.268 480 3
500.292 235 1
526.292 63 0
609.504 50 0
762.069 113 0
762.11 235 1
764.279 30 0
764.516 33735 264
765.489 65 0
765.525 85 0
765.556 50 0
//