ACCESSION: MSBNK-RIKEN_IMS-LQB00453
RECORD_TITLE: Cer[NS] d44:1; LC-ESI-QTOF; MS2
DATE: 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: 678.1839999999999
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
//