ACCESSION: MSBNK-RIKEN_IMS-LQB00072
RECORD_TITLE: Cer[NS] d48:2; 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=751; MgfFile=160901_Lung_normal_Neg_02; MgfId=1881

CH$NAME: Cer[NS] d48:2
CH$COMPOUND_CLASS: Cer_NS
CH$FORMULA: C₄₈H₉₃NO₃
CH$EXACT_MASS: 731.715540
CH$SMILES: CCCCCCCCCCCCCCC\C=C\C(O)C(CO)NC(=O)CCCCCCCCCCC\C=C/CCCCCCCCCCCCCC
CH$IUPAC: InChI=1S/C48H93NO3/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-44-48(52)49-46(45-50)47(51)43-41-39-37-35-33-31-29-18-16-14-12-10-8-6-4-2/h24-25,41,43,46-47,50-51H,3-23,26-40,42,44-45H2,1-2H3,(H,49,52)/b25-24-,43-41+
CH$LINK: INCHIKEY KECJTXHJXGWEHT-ZCVYQDRTSA-N
CH$LINK: PUBCHEM CID:138192557

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 13.77116
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 790.723

PK$SPLASH: splash10-001i-0031401900-64d3124a6777cb587744
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
  118.97 20 9
  141.016 43 19
  216.992 143 65
  217.003 580 265
  246.976 30 13
  263.235 43 19
  265.248 203 92
  265.26 71 32
  265.269 40 18
  277.018 23 10
  291.256 60 27
  291.264 91 41
  291.272 70 31
  293.276 53 24
  298.984 61 27
  298.99 112 51
  299.001 296 135
  299.02 82 37
  377.356 50 22
  377.379 90 41
  381.004 172 78
  392.375 50 22
  394.409 91 41
  395.381 90 41
  403.385 71 32
  403.404 111 50
  418.395 140 63
  420.394 102 46
  420.403 123 56
  420.419 388 177
  420.432 123 56
  421.402 120 54
  436.428 81 37
  446.397 61 27
  446.424 600 274
  446.442 255 116
  463.005 204 93
  474.478 50 22
  545.023 30 13
  626.966 20 9
  656.657 121 55
  672.656 50 22
  674.666 145 66
  682.642 30 13
  682.681 132 60
  698.651 50 22
  698.666 60 27
  698.685 60 27
  698.704 40 18
  700.625 40 18
  700.656 50 22
  700.669 61 27
  700.7 162 74
  704.674 111 50
  704.699 40 18
  705.7 50 22
  728.381 51 23
  730.648 260 118
  730.687 2188 999
  730.707 1078 492
  730.719 768 351
//