MassBank Record: BML00514

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Abscisic acid; LC-ESI-QTOF; MS2; CE 40 ev; [M-H]-

Mass Spectrum
Chemical Structure
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ACCESSION: BML00514
RECORD_TITLE: Abscisic acid; LC-ESI-QTOF; MS2; CE 40 ev; [M-H]-
DATE: 2016.01.19 (Created 2012.10.26)
AUTHORS: Cuthbertson DJ, Johnson SR, Lange BM, Institute of Biological Chemistry, Washington State University
LICENSE: CC BY-SA
COMMENT: relative retention time with respect to 9-anthracene Carboxylic Acid is 0.877

CH$NAME: Abscisic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C15H20O4
CH$EXACT_MASS: 264.1361590000000205691321752965450286865234375
CH$SMILES: CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C
CH$IUPAC: InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)
CH$LINK: CAS 21293-29-8
CH$LINK: CHEMSPIDER 253314
CH$LINK: INCHIKEY JLIDBLDQVAYHNE-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:287291

AC$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 ev
AC$MASS_SPECTROMETRY: COLLISION_GAS N2
AC$MASS_SPECTROMETRY: SCANNING m/z 100-1000
AC$CHROMATOGRAPHY: COLUMN_NAME Agilent C8 Cartridge Column 2.1X30mm 3.5 micron (guard); Agilent SB-Aq 2.1x50mm 1.8 micron (analytical)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 60 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT linear from 98A/2B at 0 min to 2A/98B at 13 min, hold 6 min at 2A/98B, reequilibration 98A/2B (5 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.6 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.450
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 203
MS$FOCUSED_ION: PRECURSOR_M/Z 263.1289
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0f79-0920000000-b8af8276405c38ac7c47
PK$NUM_PEAK: 72
PK$PEAK: m/z int. rel.int.
  133.0671 47 26
  135.0479 86 47
  135.0813 148 81
  136.0522 1139 622
  136.0832 70 38
  136.1043 26 14
  136.1591 21 11
  136.5662 22 12
  136.789 28 15
  137.061 388 212
  138.0709 194 106
  139.0747 227 124
  139.3714 22 12
  142.3752 21 11
  143.088 144 79
  144.0596 55 30
  145.0665 87 48
  146.0686 31 17
  147.04 59 32
  147.0786 96 52
  148.0505 556 304
  148.0673 28 15
  148.0854 32 17
  148.7836 21 11
  149.0605 248 135
  151.076 399 218
  151.1031 29 16
  151.1263 20 11
  152.0819 58 32
  153.0995 25 14
  159.0451 57 31
  160.095 35 19
  161.0664 36 20
  161.0963 144 79
  162.0708 44 24
  163.0728 142 78
  164.05 34 19
  164.0844 139 76
  170.0796 21 11
  171.0809 342 187
  171.1267 26 14
  172.0536 30 16
  173.0609 271 148
  174.0636 76 42
  174.0918 26 14
  174.5818 54 29
  175.0779 65 36
  185.0958 230 126
  186.1031 33 18
  187.0755 79 43
  187.0855 40 22
  188.084 1282 700
  188.1305 64 35
  188.1551 24 13
  188.2104 23 13
  189.0905 964 527
  190.0343 23 13
  199.0785 20 11
  200.0843 20 11
  201.0967 75 41
  201.1176 29 16
  202.1059 47 26
  203.1063 1829 999
  203.1417 49 27
  203.1709 32 17
  203.2401 24 13
  204.11 40 22
  204.1207 91 50
  206.8654 55 30
  219.1378 30 16
  220.7862 24 13
  228.2425 23 13
//