MassBank Record: MSBNK-RIKEN_IMS-LQB00067
ACCESSION: MSBNK-RIKEN_IMS-LQB00067
RECORD_TITLE: Cer[NS] d44:1; 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=142; MgfFile=160827_Kidney_DHA_Neg_11; MgfId=2192
CH$NAME: Cer[NS] d44:1
CH$COMPOUND_CLASS: Cer_NS
CH$FORMULA: C44H87NO3
CH$EXACT_MASS: 677.668590
CH$SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)\C=C\CCCCCCCCCCCCCCC
CH$IUPAC: InChI=1S/C44H87NO3/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-40-44(48)45-42(41-46)43(47)39-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h37,39,42-43,46-47H,3-36,38,40-41H2,1-2H3,(H,45,48)/b39-37+
CH$LINK: INCHIKEY
FRWWCDHJRWYDOU-NHFVQZBWSA-N
CH$LINK: PUBCHEM
CID:138155163
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 13.53073
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$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 736.6776
PK$SPLASH: splash10-004i-0013109000-04f38b1c4ab592ff871c
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
235.207 40 1
237.208 61 2
237.225 326 13
255.234 101 4
263.233 347 14
263.245 204 8
265.241 468 19
265.257 816 33
268.265 110 4
278.284 53 2
279.235 295 12
281.237 80 3
281.25 101 4
291.265 643 26
293.3 55 2
294.276 225 9
296.283 110 4
296.306 81 3
305.247 71 2
326.305 72 2
349.345 1479 61
364.366 73 3
365.376 141 5
366.369 1214 50
367.353 428 17
377.349 112 4
377.375 521 21
377.39 215 8
380.371 64 2
392.388 5575 229
393.406 81 3
394.386 256 10
394.406 337 13
395.362 91 3
395.387 325 13
406.401 80 3
408.36 122 5
408.382 612 25
408.407 81 3
415.221 102 4
420.418 3753 154
436.385 64 2
436.414 337 13
628.597 71 2
628.607 112 4
628.641 887 36
640.631 45 1
644.609 479 19
644.635 960 39
644.671 81 3
646.63 2119 87
646.667 505 20
646.708 81 3
658.627 81 3
658.674 33 1
674.513 82 3
676.657 24240 999
677.646 54 2
736.642 30 1
736.694 40 1
736.981 60 2
//
system version 2.2.8-SNAPSHOT