ACCESSION: MSBNK-RIKEN_IMS-LQB00064
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 kidney; TwoDicalId=379; MgfFile=160827_Kidney_AA_Neg_18; MgfId=2279

CH$NAME: Cer[NS] d44:2
CH$COMPOUND_CLASS: Cer_NS
CH$FORMULA: C₄₄H₈₅NO₃
CH$EXACT_MASS: 675.652940
CH$SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)\C=C\CC\C=C\CCCCCCCCC
CH$IUPAC: InChI=1S/C44H85NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-44(48)45-42(41-46)43(47)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2/h29,31,37,39,42-43,46-47H,3-28,30,32-36,38,40-41H2,1-2H3,(H,45,48)/b31-29+,39-37+
CH$LINK: INCHIKEY ZLOXRQZQPDQQBX-NBGJCBSLSA-N
CH$LINK: PUBCHEM CID:138314265

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 13.34272
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 734.6599

PK$SPLASH: splash10-00di-0011109000-787206fe8e16e7d50036
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
  235.199 41 9
  237.222 156 35
  253.215 31 6
  261.218 60 13
  263.237 123 27
  263.248 50 11
  265.249 70 15
  279.225 153 34
  279.231 60 13
  279.236 91 20
  279.246 50 11
  291.271 63 14
  349.338 85 19
  364.358 80 17
  365.34 50 11
  375.357 163 36
  375.369 51 11
  377.362 111 24
  377.378 50 11
  377.393 50 11
  390.364 224 50
  390.376 81 18
  390.382 91 20
  392.376 173 38
  392.386 71 15
  392.392 50 11
  393.365 71 15
  393.395 90 20
  394.405 132 29
  395.387 132 29
  406.372 51 11
  418.38 92 20
  418.389 153 34
  418.399 377 84
  418.409 133 29
  418.415 113 25
  418.42 82 18
  420.42 448 100
  434.397 110 24
  436.414 161 36
  626.603 152 34
  626.64 132 29
  642.588 49 11
  642.607 193 43
  642.638 50 11
  644.596 51 11
  644.603 61 13
  644.614 184 41
  644.628 82 18
  644.636 61 13
  644.643 61 13
  644.668 101 22
  649.6 71 15
  649.607 50 11
  649.637 142 31
  656.642 52 11
  672.494 50 11
  674.577 49 11
  674.606 485 108
  674.632 4451 999
  674.654 837 188
  674.661 707 158
  734.676 20 4
  735.588 20 4
//