MassBank Record: MSBNK-Washington_State_Univ-BML00514
ACCESSION: MSBNK-Washington_State_Univ-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: 264.136159
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$LINK: PUBCHEM
CID:287291
CH$LINK: INCHIKEY
JLIDBLDQVAYHNE-UHFFFAOYSA-N
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
//