MassBank Record: MSBNK-RIKEN_IMS-LQB00072
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
//
system version 2.2.8-SNAPSHOT