ACCESSION: MSBNK-Eawag-EQ01137804
RECORD_TITLE: Isopropalin; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+
DATE: 2023.04.27
AUTHORS: B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11378
CH$NAME: Isopropalin
CH$NAME: 2,6-dinitro-4-propan-2-yl-N,N-dipropylaniline
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H23N3O4
CH$EXACT_MASS: 309.1689
CH$SMILES: CCCN(CCC)C1=C(C=C(C=C1[N+](=O)[O-])C(C)C)[N+](=O)[O-]
CH$IUPAC: InChI=1S/C15H23N3O4/c1-5-7-16(8-6-2)15-13(17(19)20)9-12(11(3)4)10-14(15)18(21)22/h9-11H,5-8H2,1-4H3
CH$LINK: CAS
33820-53-0
CH$LINK: CHEBI
82189
CH$LINK: KEGG
C19063
CH$LINK: PUBCHEM
CID:36606
CH$LINK: INCHIKEY
NEKOXWSIMFDGMA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
33636
AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-337
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 15.043 min
MS$FOCUSED_ION: BASE_PEAK 310.1757
MS$FOCUSED_ION: PRECURSOR_M/Z 310.1761
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1
PK$SPLASH: splash10-0a4i-0950000000-62f1dc3f134c57a852c2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0261 C3H3N+ 1 53.026 1.99
57.0335 C3H5O+ 1 57.0335 0.84
59.0493 C3H7O+ 1 59.0491 2.93
79.0543 C6H7+ 1 79.0542 0.36
91.0544 C7H7+ 1 91.0542 1.96
94.0648 C6H8N+ 1 94.0651 -3
104.0498 C7H6N+ 1 104.0495 2.91
105.0447 C6H5N2+ 1 105.0447 0.11
106.0652 C7H8N+ 1 106.0651 1.12
116.0499 C8H6N+ 1 116.0495 3.67
117.0572 C8H7N+ 1 117.0573 -0.9
118.0648 C8H8N+ 1 118.0651 -2.74
119.06 C7H7N2+ 1 119.0604 -3.5
130.0648 C9H8N+ 1 130.0651 -2.65
131.0605 C8H7N2+ 1 131.0604 0.68
131.0725 C9H9N+ 1 131.073 -3.54
132.0681 C8H8N2+ 1 132.0682 -0.93
132.0803 C9H10N+ 1 132.0808 -3.38
133.0762 C8H9N2+ 1 133.076 1.04
133.0889 C9H11N+ 1 133.0886 2.17
134.0475 C7H6N2O+ 1 134.0475 -0.03
134.0964 C9H12N+ 1 134.0964 -0.45
135.0554 C7H7N2O+ 1 135.0553 1.12
145.076 C9H9N2+ 1 145.076 -0.01
146.0837 C9H10N2+ 1 146.0838 -0.84
147.0551 C8H7N2O+ 1 147.0553 -1.29
148.0994 C9H12N2+ 1 148.0995 -0.4
149.0709 C8H9N2O+ 1 149.0709 -0.24
160.0633 C9H8N2O+ 1 160.0631 1.11
160.0998 C10H12N2+ 1 160.0995 2.01
161.0708 C9H9N2O+ 1 161.0709 -0.59
164.0947 C9H12N2O+ 1 164.0944 1.96
172.0999 C11H12N2+ 1 172.0995 2.52
173.1076 C11H13N2+ 1 173.1073 1.46
175.0859 C10H11N2O+ 1 175.0866 -3.7
176.0943 C10H12N2O+ 1 176.0944 -0.37
177.0665 C9H9N2O2+ 1 177.0659 3.57
180.0891 C9H12N2O2+ 1 180.0893 -1.18
187.1229 C12H15N2+ 1 187.123 -0.21
188.131 C12H16N2+ 1 188.1308 1.19
189.1021 C11H13N2O+ 1 189.1022 -0.61
190.0611 C9H8N3O2+ 1 190.0611 -0.05
193.097 C10H13N2O2+ 1 193.0972 -0.96
194.0563 C8H8N3O3+ 1 194.056 1.63
194.0929 C9H12N3O2+ 2 194.0924 2.77
203.0934 C12H13NO2+ 1 203.0941 -3.57
203.1174 C12H15N2O+ 1 203.1179 -2.54
204.1263 C12H16N2O+ 1 204.1257 2.79
206.0923 C10H12N3O2+ 1 206.0924 -0.34
208.0718 C9H10N3O3+ 1 208.0717 0.53
209.0793 C9H11N3O3+ 1 209.0795 -1.07
210.0878 C9H12N3O3+ 2 210.0873 2.43
218.0922 C11H12N3O2+ 1 218.0924 -0.73
222.0875 C10H12N3O3+ 1 222.0873 1
226.0821 C9H12N3O4+ 1 226.0822 -0.44
234.1238 C12H16N3O2+ 1 234.1237 0.42
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
53.0261 648156.4 72
57.0335 1493428.1 167
59.0493 462696.8 51
79.0543 967218.2 108
91.0544 1490886.1 167
94.0648 496386.7 55
104.0498 712098.6 79
105.0447 711439.6 79
106.0652 915640.9 102
116.0499 690589.8 77
117.0572 663092 74
118.0648 3213958.8 360
119.06 458216 51
130.0648 1131504 126
131.0605 1289782.4 144
131.0725 675354.7 75
132.0681 1094736.5 122
132.0803 733950.1 82
133.0762 2860907.8 320
133.0889 1001225.4 112
134.0475 815180.3 91
134.0964 1307439 146
135.0554 1267920.2 142
145.076 3304491.5 370
146.0837 984524.8 110
147.0551 1469126.5 164
148.0994 1437745.9 161
149.0709 498349.6 55
160.0633 813907.1 91
160.0998 2056015.9 230
161.0708 4379695 491
164.0947 818483.7 91
172.0999 1414301.2 158
173.1076 806837.1 90
175.0859 1024686.5 114
176.0943 4541626.5 509
177.0665 964194 108
180.0891 1611717.4 180
187.1229 793779.1 89
188.131 3787145 424
189.1021 1393690.5 156
190.0611 1156732.8 129
193.097 953197.8 106
194.0563 1168740 131
194.0929 942947.2 105
203.0934 854195.2 95
203.1174 732247.4 82
204.1263 925209.7 103
206.0923 4206039 471
208.0718 8906214 999
209.0793 3333550.5 373
210.0878 611724.6 68
218.0922 5184624 581
222.0875 4476027 502
226.0821 2864994.2 321
234.1238 4700209.5 527
//
