ACCESSION: MSBNK-RIKEN_IMS-LQB00071
RECORD_TITLE: Cer[NS] d46:2; 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=227; MgfFile=160901_Lung_DHA_Neg_15; MgfId=1670

CH$NAME: Cer[NS] d46:2
CH$COMPOUND_CLASS: Cer_NS
CH$FORMULA: C₄₆H₈₉NO₃
CH$EXACT_MASS: 703.684240
CH$SMILES: CCCCCCCCCCCCCCC\C=C\C(O)C(CO)NC(=O)CCCCCCCCC\C=C/CCCCCCCCCCCCCC
CH$IUPAC: InChI=1S/C46H89NO3/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-42-46(50)47-44(43-48)45(49)41-39-37-35-33-31-29-27-18-16-14-12-10-8-6-4-2/h24-25,39,41,44-45,48-49H,3-23,26-38,40,42-43H2,1-2H3,(H,47,50)/b25-24-,41-39+
CH$LINK: INCHIKEY IKTUFJOEHVNDNZ-OCVNVDQCSA-N
CH$LINK: PUBCHEM CID:138177929

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 13.53129
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 762.6942

PK$SPLASH: splash10-0udi-0012201900-90a2a7c3c2ba95107e01
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
  202.993 20 1
  217.001 25 1
  237.214 41 2
  263.232 66 4
  265.25 623 40
  267.264 60 3
  270.937 20 1
  278.283 50 3
  279.228 25 1
  291.266 688 44
  294.274 45 2
  294.288 65 4
  296.291 80 5
  309.276 40 2
  326.3 43 2
  347.336 30 1
  349.349 75 4
  352.929 33 2
  365.379 30 1
  366.372 131 8
  367.36 19 1
  375.36 786 51
  377.373 85 5
  390.377 132 8
  391.382 24 1
  392.385 1721 112
  393.339 30 1
  393.357 133 8
  393.378 279 18
  403.386 35 2
  408.382 50 3
  411.021 42 2
  416.391 31 2
  418.404 3818 249
  420.42 121 7
  421.408 19 1
  432.384 30 1
  434.37 55 3
  434.396 464 30
  434.417 122 7
  436.414 40 2
  446.429 105 6
  462.43 45 2
  516.953 20 1
  627.641 35 2
  628.602 23 1
  628.651 70 4
  643.642 30 1
  644.619 80 5
  646.622 40 2
  646.657 50 3
  654.622 106 6
  654.652 378 24
  670.619 101 6
  670.646 454 29
  670.682 50 3
  671.64 25 1
  672.634 301 19
  672.664 734 47
  676.663 100 6
  677.657 90 5
  684.646 40 2
  700.465 45 2
  701.781 10 0
  702.167 10 0
  702.469 18 1
  702.573 35 2
  702.672 15302 999
  703.039 10 0
  703.185 10 0
  703.26 16 1
  703.693 45 2
  762.539 10 0
  762.678 61 3
//