MassBank Record: MSBNK-RIKEN_IMS-LQB00732
ACCESSION: MSBNK-RIKEN_IMS-LQB00732
RECORD_TITLE: PS 44:12; 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=193; MgfFile=160720_brain_AA_17_Neg; MgfId=555
CH$NAME: PS 44:12
CH$COMPOUND_CLASS: PS
CH$FORMULA: C50H74NO10P
CH$EXACT_MASS: 879.505032
CH$SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)OCC(COP(O)(=O)OCC(N)C(O)=O)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C50H74NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(52)58-43-46(44-59-62(56,57)60-45-47(51)50(54)55)61-49(53)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,29-32,35-38,46-47H,3-4,9-10,15-16,21-22,27-28,33-34,39-45,51H2,1-2H3,(H,54,55)(H,56,57)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-,37-35-,38-36-
CH$LINK: INCHIKEY
RJCZACBLQGCNCW-GZSOIYOPSA-N
CH$LINK: PUBCHEM
CID:9832667
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 8.038691
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 878.5001
PK$SPLASH: splash10-004l-0014600790-6be3226aafcd4164ef36
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
78.954 40 12
78.964 64 20
96.972 30 9
152.995 562 182
171.002 20 6
229.199 50 16
249.181 20 6
255.236 20 6
283.239 724 234
285.27 21 6
312.317 21 6
327.22 398 128
327.225 553 179
327.235 1475 477
327.245 311 100
437.269 21 6
445.275 21 6
449.223 21 6
461.819 21 6
463.206 394 127
463.221 2037 659
463.234 602 195
481.222 173 56
481.235 723 234
481.247 173 56
481.253 143 46
490.025 20 6
791.414 153 49
791.422 217 70
791.442 600 194
791.465 3087 999
791.489 444 143
791.509 218 70
791.517 112 36
878.444 247 80
878.477 1158 375
878.492 735 238
878.507 1522 493
878.521 442 143
878.593 816 264
878.613 265 85
878.635 358 115
878.668 51 16
//