ACCESSION: MSBNK-RIKEN_IMS-LQB00068
RECORD_TITLE: Cer[NS] d44:2; 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 lung; TwoDicalId=137; MgfFile=160901_Lung_normal_Neg_02_never; MgfId=1882

CH$NAME: Cer[NS] d44:2
CH$COMPOUND_CLASS: Cer_NS
CH$FORMULA: C₄₄H₈₅NO₃
CH$EXACT_MASS: 675.652940
CH$SMILES: CCCCCCCCCCCCCCC\C=C\C(O)C(CO)NC(=O)CCCCCCCCC\C=C/CCCCCCCCCCCC
CH$IUPAC: InChI=1S/C44H85NO3/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/h22-23,37,39,42-43,46-47H,3-21,24-36,38,40-41H2,1-2H3,(H,45,48)/b23-22-,39-37+
CH$LINK: INCHIKEY VKGHQOBUJUZLLU-BGVQMUOGSA-N
CH$LINK: PUBCHEM CID:138280473

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 13.31557
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 734.6581

PK$SPLASH: splash10-00di-0013109000-520cccb22b70af2fd27c
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
  235.207 43 2
  237.213 470 22
  237.226 377 17
  237.24 101 4
  263.238 613 28
  265.234 61 2
  265.253 753 35
  268.247 50 2
  268.269 111 5
  278.282 93 4
  281.242 40 1
  291.258 367 17
  291.272 388 18
  294.279 131 6
  296.294 90 4
  347.332 774 36
  349.341 327 15
  349.357 163 7
  364.346 622 29
  364.367 386 18
  365.326 152 7
  365.343 535 25
  366.376 264 12
  367.348 131 6
  375.332 102 4
  375.355 448 21
  375.373 356 16
  390.34 165 7
  390.369 3378 159
  392.354 196 9
  392.383 2107 99
  392.407 338 15
  393.36 276 13
  406.351 91 4
  406.369 459 21
  408.379 223 10
  418.401 2771 130
  418.42 463 21
  420.405 121 5
  434.387 225 10
  434.409 275 12
  600.565 60 2
  600.603 264 12
  600.628 90 4
  616.579 152 7
  616.617 111 5
  618.59 121 5
  618.62 163 7
  618.644 81 3
  626.588 204 9
  626.616 797 37
  626.652 113 5
  642.603 950 44
  642.642 183 8
  644.624 1973 93
  644.682 71 3
  648.626 374 17
  656.633 120 5
  672.476 80 3
  672.531 111 5
  674.638 21197 999
  674.71 94 4
  675.646 108 5
  734.667 100 4
//